4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid

C12H9ClN2O3S — CID 114030925

IUPAC4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
SMILESCc1ncc(C(=O)Nc2cc(C(=O)O)ccc2Cl)s1
InChIInChI=1S/C12H9ClN2O3S/c1-6-14-5-10(19-6)11(16)15-9-4-7(12(17)18)2-3-8(9)13/h2-5H,1H3,(H,15,16)(H,17,18)
InChIKeyIBDVDMJTYSJWOF-UHFFFAOYSA-N
MW296.74 g/mol
LogP3.06
Rot. Bonds3

About 4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid

4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid (PubChem CID 114030925) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is 4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
PubChem CID114030925
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
SMILESCc1ncc(C(=O)Nc2cc(C(=O)O)ccc2Cl)s1
InChIInChI=1S/C12H9ClN2O3S/c1-6-14-5-10(19-6)11(16)15-9-4-7(12(17)18)2-3-8(9)13/h2-5H,1H3,(H,15,16)(H,17,18)
InChIKeyIBDVDMJTYSJWOF-UHFFFAOYSA-N
XLogP3.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 104932565
4-chloro-3-[(5-ethylthiophene-2-carbonyl)amino]benzoic acid
CID 43358861
4-methyl-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 120522326
4-chloro-3-[(6-methoxypyridine-3-carbonyl)amino]benzoic acid
CID 43358856
4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 114030937
3-[(5-carboxy-2-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270981
4-chloro-3-[(2,5-dichlorothiophene-3-carbonyl)amino]benzoic acid
CID 107959571
2-methyl-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 110856576
4-chloro-3-(pyridine-4-carbonylamino)benzoic acid
CID 24688561
N-(3-chloro-4-fluorophenyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110859324
4-chloro-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 63283058
4-chloro-3-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702365

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid (CID 114030925) is 4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid is Cc1ncc(C(=O)Nc2cc(C(=O)O)ccc2Cl)s1.
What is the InChIKey of 4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The InChIKey is IBDVDMJTYSJWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c1-6-14-5-10(19-6)11(16)15-9-4-7(12(17)18)2-3-8(9)13/h2-5H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid has a molecular weight of 296.74 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 114030925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).