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

C12H8BrClN2O3S — CID 107997772

IUPAC5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2ccc(Cl)c(Br)c2)c1C(=O)O
InChIInChI=1S/C12H8BrClN2O3S/c1-5-9(12(18)19)11(20-16-5)15-10(17)6-2-3-8(14)7(13)4-6/h2-4H,1H3,(H,15,17)(H,18,19)
InChIKeyWBYKCSFDNZFKGK-UHFFFAOYSA-N
MW375.63 g/mol
LogP3.82
Rot. Bonds3

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

5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 107997772) has the molecular formula C12H8BrClN2O3S and a molecular weight of 375.63 g/mol. Its IUPAC name is 5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID107997772
Molecular FormulaC12H8BrClN2O3S
Molecular Weight375.63 g/mol
Exact Mass373.91
IUPAC Name5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2ccc(Cl)c(Br)c2)c1C(=O)O
InChIInChI=1S/C12H8BrClN2O3S/c1-5-9(12(18)19)11(20-16-5)15-10(17)6-2-3-8(14)7(13)4-6/h2-4H,1H3,(H,15,17)(H,18,19)
InChIKeyWBYKCSFDNZFKGK-UHFFFAOYSA-N
XLogP3.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.63
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-3-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 81290340
5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107813189
5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60868992
3-methyl-5-[(4-methylbenzoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60871159
3-methyl-5-[(1-methyl-2-oxopyridine-4-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60869010
5-[(5-chloropyrazine-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107371456
3-methyl-5-(pyridazine-4-carbonylamino)-1,2-thiazole-4-carboxylic acid
CID 104669483
2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 81289030
5-[(3-bromo-2-fluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107949033
3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 60870323
4-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbenzoic acid
CID 107997716
3-bromo-4-chloro-N-(3,5-dimethylphenyl)benzamide
CID 107999218

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 107997772) is 5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)c2ccc(Cl)c(Br)c2)c1C(=O)O.
What is the InChIKey of 5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is WBYKCSFDNZFKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O3S/c1-5-9(12(18)19)11(20-16-5)15-10(17)6-2-3-8(14)7(13)4-6/h2-4H,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 375.63 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 107997772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).