4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid

C17H16N2O3S3 — CID 57184175

IUPAC4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(C)c1-c1csc(Nc2cccc(CO)c2)n1
InChIInChI=1S/C17H16N2O3S3/c1-9-13(16(23-2)25-14(9)15(21)22)12-8-24-17(19-12)18-11-5-3-4-10(6-11)7-20/h3-6,8,20H,7H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyGYQDBEAXVCKVFV-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.84
Rot. Bonds6

About 4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid

4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid (PubChem CID 57184175) has the molecular formula C17H16N2O3S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid
PubChem CID57184175
Molecular FormulaC17H16N2O3S3
Molecular Weight392.53 g/mol
Exact Mass392.03
IUPAC Name4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(C)c1-c1csc(Nc2cccc(CO)c2)n1
InChIInChI=1S/C17H16N2O3S3/c1-9-13(16(23-2)25-14(9)15(21)22)12-8-24-17(19-12)18-11-5-3-4-10(6-11)7-20/h3-6,8,20H,7H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyGYQDBEAXVCKVFV-UHFFFAOYSA-N
XLogP4.84
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid with MolForge

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Related Compounds

N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
CID 146051372
ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
methyl 4-[2-(4-benzylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboxylate;hydrobromide
CID 18536776
N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide
CID 5037390
N-(2-hydroxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
CID 25246908
N-(3-methylsulfanylphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 58910606
ethyl 5-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 122183965
2-(3-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4030631
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
CID 2870199
N-(3-benzylphenyl)-4-(3,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 58791991

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid (CID 57184175) is 4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid is CSc1sc(C(=O)O)c(C)c1-c1csc(Nc2cccc(CO)c2)n1.
What is the InChIKey of 4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid?
The InChIKey is GYQDBEAXVCKVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S3/c1-9-13(16(23-2)25-14(9)15(21)22)12-8-24-17(19-12)18-11-5-3-4-10(6-11)7-20/h3-6,8,20H,7H2,1-2H3,(H,18,19)(H,21,22).
What are the key properties of 4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid?
4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid has a molecular weight of 392.53 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(hydroxymethyl)anilino]-1,3-thiazol-4-yl]-3-methyl-5-methylsulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 57184175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).