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

C13H13N3O3S — CID 79402906

IUPAC5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2ccccc2N)c1C(=O)O
InChIInChI=1S/C13H13N3O3S/c1-7-10(13(18)19)12(20-15-7)16(2)11(17)8-5-3-4-6-9(8)14/h3-6H,14H2,1-2H3,(H,18,19)
InChIKeyQOIUOZOFTYRDGW-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.01
Rot. Bonds3

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

5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79402906) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79402906
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2ccccc2N)c1C(=O)O
InChIInChI=1S/C13H13N3O3S/c1-7-10(13(18)19)12(20-15-7)16(2)11(17)8-5-3-4-6-9(8)14/h3-6H,14H2,1-2H3,(H,18,19)
InChIKeyQOIUOZOFTYRDGW-UHFFFAOYSA-N
XLogP2.01
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromo-2-chlorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397515
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
3-methyl-5-[methyl(1H-pyrrole-2-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402389
5-[(2-chloro-6-fluorobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397655
3-methyl-5-[methyl(thiadiazole-5-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402237
5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 102810255
2-[(2-aminobenzoyl)-methylamino]benzoic acid
CID 12819851
5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397222
3-methyl-5-[methyl-[(3-methylphenyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79397907
5-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397482
5-[(2,5-dimethylpyrazole-3-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402944

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79402906) is 5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)c2ccccc2N)c1C(=O)O.
What is the InChIKey of 5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is QOIUOZOFTYRDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-10(13(18)19)12(20-15-7)16(2)11(17)8-5-3-4-6-9(8)14/h3-6H,14H2,1-2H3,(H,18,19).
What are the key properties of 5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).