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

C12H9BrN2O3S — CID 114030937

IUPAC4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
SMILESCc1ncc(C(=O)Nc2cc(Br)ccc2C(=O)O)s1
InChIInChI=1S/C12H9BrN2O3S/c1-6-14-5-10(19-6)11(16)15-9-4-7(13)2-3-8(9)12(17)18/h2-5H,1H3,(H,15,16)(H,17,18)
InChIKeyHIASBCILNGRRJA-UHFFFAOYSA-N
MW341.19 g/mol
LogP3.16
Rot. Bonds3

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

4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid (PubChem CID 114030937) has the molecular formula C12H9BrN2O3S and a molecular weight of 341.19 g/mol. Its IUPAC name is 4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
PubChem CID114030937
Molecular FormulaC12H9BrN2O3S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Name4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
SMILESCc1ncc(C(=O)Nc2cc(Br)ccc2C(=O)O)s1
InChIInChI=1S/C12H9BrN2O3S/c1-6-14-5-10(19-6)11(16)15-9-4-7(13)2-3-8(9)12(17)18/h2-5H,1H3,(H,15,16)(H,17,18)
InChIKeyHIASBCILNGRRJA-UHFFFAOYSA-N
XLogP3.16
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-4-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 114030920
N-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110862859
N-(2-bromo-5-fluorophenyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 103753515
4-bromo-2-[(3-methylpyridine-2-carbonyl)amino]benzoic acid
CID 62338930
4-bromo-2-[(4-methylthiadiazole-5-carbonyl)amino]benzoic acid
CID 54933005
4-chloro-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 114030925
4-bromo-2-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 104638178
2-methyl-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 110856576
4-bromo-2-[(2-chloro-4-methylbenzoyl)amino]benzoic acid
CID 106860507
4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 54933050
4-bromo-2-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 107729310
4-[(2-methyl-1,3-thiazole-5-carbonyl)amino]pyridine-2-carboxylic acid
CID 114030963

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid (CID 114030937) is 4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid is Cc1ncc(C(=O)Nc2cc(Br)ccc2C(=O)O)s1.
What is the InChIKey of 4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The InChIKey is HIASBCILNGRRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3S/c1-6-14-5-10(19-6)11(16)15-9-4-7(13)2-3-8(9)12(17)18/h2-5H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid has a molecular weight of 341.19 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 114030937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).