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

C12H10BrN3O3S — CID 107813189

IUPAC5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2ccc(Br)c(N)c2)c1C(=O)O
InChIInChI=1S/C12H10BrN3O3S/c1-5-9(12(18)19)11(20-16-5)15-10(17)6-2-3-7(13)8(14)4-6/h2-4H,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyNWIFBXHOGMLAEV-UHFFFAOYSA-N
MW356.20 g/mol
LogP2.75
Rot. Bonds3

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

5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 107813189) has the molecular formula C12H10BrN3O3S and a molecular weight of 356.20 g/mol. Its IUPAC name is 5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID107813189
Molecular FormulaC12H10BrN3O3S
Molecular Weight356.20 g/mol
Exact Mass354.96
IUPAC Name5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2ccc(Br)c(N)c2)c1C(=O)O
InChIInChI=1S/C12H10BrN3O3S/c1-5-9(12(18)19)11(20-16-5)15-10(17)6-2-3-7(13)8(14)4-6/h2-4H,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyNWIFBXHOGMLAEV-UHFFFAOYSA-N
XLogP2.75
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromo-3-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 81290340
5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107997772
5-[(3,5-dibromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107971278
3-methyl-5-[(2-methylpyridine-4-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 106752533
5-[(2-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60870770
5-[(2-amino-5-methoxybenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 115413519
3-methyl-5-(pyridazine-4-carbonylamino)-1,2-thiazole-4-carboxylic acid
CID 104669483
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
2-[(4-bromo-3-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 81289030
2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid
CID 107812978
5-(4-bromo-3-methoxyanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 82860177

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 107813189) is 5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)c2ccc(Br)c(N)c2)c1C(=O)O.
What is the InChIKey of 5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is NWIFBXHOGMLAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3S/c1-5-9(12(18)19)11(20-16-5)15-10(17)6-2-3-7(13)8(14)4-6/h2-4H,14H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 356.20 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 107813189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).