Navigation

name Structure Reference Source Properties Activities Metabolism

5-(2-hydroxyethyl)-4-methylthiazole

AlkaPlorer ID: AK010220

Synonym: '4-methyl-5-(2hydroxyethyl)thiazole', '4-Metyl-5-(beta-hydroxyethyl)thiazole', 'Hemineurine', "4-Methyl-5-(2'-hydroxyethyl)-thiazole", '5-(2-hydroxyethyl)-4-methylthiazole', '4-Methyl-5-(2-hydroxyethyl)-thiazole', '5-(2-Hydroxyethyl)-4-methylthiazole', '4-Methyl-5-thiazolethanol', "4-methyl-5-(2'-hydroxyethyl)-thiazole"

IUPAC Name: 2-(4-methyl-1,3-thiazol-5-yl)ethanol

Structure

SMILES: CC1=C(CCO)SC=N1

copy

InChI: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

copy

InChIKey: BKAWJIRCKVUVED-UHFFFAOYSA-N

copy

Source

Species Genus Family Order Class Phylum Kingdom Domain
Escherichia coli Escherichia Enterobacteriaceae Enterobacterales Gammaproteobacteria Pseudomonadota None Bacteria

Properties Information

Molecule Weight: 143.211

TPSA？: 33.120000000000005

MolLogP？: 0.98632

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 5.2 % 10.6019/CHEMBL4513160
Electrophorus electricus Acetylcholinesterase Ki 706000.0 nM 10.1021/jm00211a035
Electrophorus electricus Acetylcholinesterase Ki 1370000.0 nM 10.1021/jm00211a035
Electrophorus electricus Acetylcholinesterase Ki 7990000.0 nM 10.1021/jm00211a035
Electrophorus electricus Acetylcholinesterase Ki 8610000.0 nM 10.1021/jm00211a035
Homo sapiens HT-1080 Activity 4.0 mM 10.1039/C5MD00140D
Mus musculus MG-22A Activity 4.0 mM 10.1039/C5MD00140D
Mus musculus MG-22A LC50 nan None 10.1039/C5MD00140D
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 9.66 % 10.6019/CHEMBL4513160
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 18.41 % 10.6019/CHEMBL4513160
None ADMET LC50 nan None 10.1039/C5MD00140D
None NON-PROTEIN TARGET Activity 14.11 % 10.1021/jm300353r
None NON-PROTEIN TARGET LC50 nan None 10.1039/C5MD00140D
None Unchecked Percent Effect -5.57 % 10.6019/CHEMBL3988442
None Unchecked Percent Effect -0.7686 % 10.6019/CHEMBL3988442
None Unchecked Percent Effect 1.977 % 10.6019/CHEMBL3988442

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT002056 CC(=O)C(=O)O.Cc1ncsc1CCO.O=C=O>>CC1(O)OCC(O)C1O MNXR104863
AKRT002057 CC(=O)C(=O)O.Cc1ncsc1CCO>>CC(=O)[C@@H](O)[C@H](O)CO MNXR146552
AKRT015148 Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.Cc1ncsc1CCO>>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.Cc1ncsc1CCOP(=O)(O)O None
AKRT015286 Cc1ncc(CO)c(=N)[nH]1.Cc1ncsc1CCO>>Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1 None
AKRT015309 Cc1ncc(CO)c(N)n1.Cc1ncsc1CCO>>Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 None
AKRT015412 Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1>>Cc1ncc(CO)c(=N)[nH]1.Cc1ncsc1CCO None
AKRT015415 Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1>>Cc1ncsc1CCO enzymemap_40244
AKRT015433 Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1>>Cc1ncc(CO)c(N)n1.Cc1ncsc1CCO None
AKRT015438 Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1>>Cc1ncsc1CCO THIAMINASE-RXN
AKRT015439 Cc1ncc(C[n+]2csc(CCO)c2C)c(O)n1>>Cc1ncsc1CCO RXN-14858
AKRT015473 Cc1ncsc1CCO.N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1>>Cc1ncsc1CCOP(=O)(O)O.N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 None
AKRT015474 Cc1ncsc1CCO.N=c1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1>>Cc1ncsc1CCOP(=O)(O)O.N=c1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 None
AKRT015475 Cc1ncsc1CCO.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1>>Cc1ncsc1CCOP(=O)(O)O.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1 None
AKRT015476 Cc1ncsc1CCO.Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1>>Cc1ncsc1CCOP(=O)(O)O.Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)n1 None
AKRT015477 Cc1ncsc1CCO.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>Cc1ncsc1CCOP(=O)(O)O.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 None
AKRT015478 Cc1ncsc1CCO.Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1>>Cc1ncsc1CCOP(=O)(O)O.Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 None
AKRT015479 Cc1ncsc1CCO.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Cc1ncsc1CCOP(=O)(O)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT015480 Cc1ncsc1CCO.Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1>>Cc1ncsc1CCOP(=O)(O)O.Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1 None
AKRT015481 Cc1ncsc1CCO.O=C=O.OCc1ccc(O)cc1>>N[C@@H](Cc1ccc(O)cc1)C(=O)O MNXR146552
AKRT015482 Cc1ncsc1CCO.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>Cc1ncsc1CCOP(=O)(O)O.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 None
AKRT015483 Cc1ncsc1CCO.O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1>>Cc1ncsc1CCOP(=O)(O)O.O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1 None
AKRT015484 Cc1ncsc1CCO>>Cc1ncsc1CCOP(=O)(O)O THIAZOLSYN3-RXN
AKRT015485 Cc1ncsc1CCO>>N[C@@H](CS)C(=O)O MNXR104863