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

C13H11BrN2O3S — CID 115295780

IUPAC2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
SMILESCc1nc(C)c(C(=O)Nc2ccc(Br)c(C(=O)O)c2)s1
InChIInChI=1S/C13H11BrN2O3S/c1-6-11(20-7(2)15-6)12(17)16-8-3-4-10(14)9(5-8)13(18)19/h3-5H,1-2H3,(H,16,17)(H,18,19)
InChIKeyYMXMRVKCENYNFR-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.47
Rot. Bonds3

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

2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid (PubChem CID 115295780) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
PubChem CID115295780
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
SMILESCc1nc(C)c(C(=O)Nc2ccc(Br)c(C(=O)O)c2)s1
InChIInChI=1S/C13H11BrN2O3S/c1-6-11(20-7(2)15-6)12(17)16-8-3-4-10(14)9(5-8)13(18)19/h3-5H,1-2H3,(H,16,17)(H,18,19)
InChIKeyYMXMRVKCENYNFR-UHFFFAOYSA-N
XLogP3.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-3-chlorophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 103824607
2-bromo-5-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 113281020
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-5-iodobenzoic acid
CID 45345743
2-bromo-5-[(4-methyl-1,3-oxazole-5-carbonyl)amino]benzoic acid
CID 113281025
5-chloro-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 43092330
2-bromo-5-[(3-bromothiophene-2-carbonyl)amino]benzoic acid
CID 113281061
2-bromo-5-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoic acid
CID 104669902
2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 115295672
N-(4-amino-3-chlorophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 114034039
N-(3-iodophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 17399100
2,4-dimethyl-N-[4-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 112758653
N'-(2-bromobenzoyl)-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 47097645

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid (CID 115295780) is 2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid is Cc1nc(C)c(C(=O)Nc2ccc(Br)c(C(=O)O)c2)s1.
What is the InChIKey of 2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
The InChIKey is YMXMRVKCENYNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-6-11(20-7(2)15-6)12(17)16-8-3-4-10(14)9(5-8)13(18)19/h3-5H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid?
2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid has a molecular weight of 355.21 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 115295780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).