5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid

C11H8ClNO2S — CID 53271192

IUPAC5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C11H8ClNO2S/c1-6-13-9(11(14)15)10(16-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,14,15)
InChIKeyUKTAGVSEPAZCCQ-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.47
Rot. Bonds2

About 5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid

5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 53271192) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID53271192
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Name5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C11H8ClNO2S/c1-6-13-9(11(14)15)10(16-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,14,15)
InChIKeyUKTAGVSEPAZCCQ-UHFFFAOYSA-N
XLogP3.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854702
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
CID 118127851
2-[4-(3-chlorophenyl)-2-methyl-1,3-thiazol-5-yl]acetic acid
CID 82092406
ethyl 2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 12603733
2-methyl-5-(5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 131333858
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
CID 118127208
2-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 67411286
5-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 106510610
N-(3-chloro-4-methylphenyl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854642
2-methyl-5-thiophen-2-yl-1,3-thiazole-4-carboxylic acid
CID 53271804
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 72695494
4-(3-chlorophenyl)-5-methyl-1,3-oxazole-2-carboxylic acid
CID 105499670

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid (CID 53271192) is 5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid is Cc1nc(C(=O)O)c(-c2cccc(Cl)c2)s1.
What is the InChIKey of 5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is UKTAGVSEPAZCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c1-6-13-9(11(14)15)10(16-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,14,15).
What are the key properties of 5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid?
5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 253.71 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 53271192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).