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

C13H10BrClN2O3S — CID 79397515

IUPAC5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2cc(Br)ccc2Cl)c1C(=O)O
InChIInChI=1S/C13H10BrClN2O3S/c1-6-10(13(19)20)12(21-16-6)17(2)11(18)8-5-7(14)3-4-9(8)15/h3-5H,1-2H3,(H,19,20)
InChIKeyAIKPQBMWAOOIMU-UHFFFAOYSA-N
MW389.66 g/mol
LogP3.84
Rot. Bonds3

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

5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397515) has the molecular formula C13H10BrClN2O3S and a molecular weight of 389.66 g/mol. Its IUPAC name is 5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397515
Molecular FormulaC13H10BrClN2O3S
Molecular Weight389.66 g/mol
Exact Mass387.93
IUPAC Name5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2cc(Br)ccc2Cl)c1C(=O)O
InChIInChI=1S/C13H10BrClN2O3S/c1-6-10(13(19)20)12(21-16-6)17(2)11(18)8-5-7(14)3-4-9(8)15/h3-5H,1-2H3,(H,19,20)
InChIKeyAIKPQBMWAOOIMU-UHFFFAOYSA-N
XLogP3.84
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.66
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,5-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397341
5-[(2,4-dichlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397478
5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402906
5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397625
5-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397655
5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397482
3-methyl-5-[methyl(1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402389
3-methyl-5-[methyl(thiadiazole-5-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402237
5-[[2-(4-chlorophenyl)acetyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397342
5-[(2,5-dimethylpyrazole-3-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402944
5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 102810255
5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397222

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397515) is 5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)c2cc(Br)ccc2Cl)c1C(=O)O.
What is the InChIKey of 5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is AIKPQBMWAOOIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O3S/c1-6-10(13(19)20)12(21-16-6)17(2)11(18)8-5-7(14)3-4-9(8)15/h3-5H,1-2H3,(H,19,20).
What are the key properties of 5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 389.66 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).