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

C12H9BrN2O3S — CID 60868992

IUPAC5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2cccc(Br)c2)c1C(=O)O
InChIInChI=1S/C12H9BrN2O3S/c1-6-9(12(17)18)11(19-15-6)14-10(16)7-3-2-4-8(13)5-7/h2-5H,1H3,(H,14,16)(H,17,18)
InChIKeyLLRQOCRMPJUTTO-UHFFFAOYSA-N
MW341.19 g/mol
LogP3.16
Rot. Bonds3

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

5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60868992) has the molecular formula C12H9BrN2O3S and a molecular weight of 341.19 g/mol. Its IUPAC name is 5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60868992
Molecular FormulaC12H9BrN2O3S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Name5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2cccc(Br)c2)c1C(=O)O
InChIInChI=1S/C12H9BrN2O3S/c1-6-9(12(17)18)11(19-15-6)14-10(16)7-3-2-4-8(13)5-7/h2-5H,1H3,(H,14,16)(H,17,18)
InChIKeyLLRQOCRMPJUTTO-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

5-[(3,5-dibromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107971278
5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107997772
5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107813189
5-[(4-bromo-3-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 81290340
3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 60870323
3-methyl-5-[(2-methylpyridine-4-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 106752533
3-methyl-5-[(1-methyl-2-oxopyridine-4-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60869010
5-[(2-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60870770
5-[(3-bromo-2-fluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107949033
5-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869952
5-[(2-methoxy-5-methylbenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869940
3-bromo-N-(4-methyl-1,2,5-oxadiazol-3-yl)benzamide
CID 23992514

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60868992) is 5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)c2cccc(Br)c2)c1C(=O)O.
What is the InChIKey of 5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is LLRQOCRMPJUTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3S/c1-6-9(12(17)18)11(19-15-6)14-10(16)7-3-2-4-8(13)5-7/h2-5H,1H3,(H,14,16)(H,17,18).
What are the key properties of 5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic 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 5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60868992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).