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

C13H13N3O3S — CID 63629183

IUPAC2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)c2cccc(N)c2)sc1C(=O)O
InChIInChI=1S/C13H13N3O3S/c1-7-11(13(18)19)20-10(16-7)6-15-12(17)8-3-2-4-9(14)5-8/h2-5H,6,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyLRTKLEKXJUEKPH-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.66
Rot. Bonds4

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

2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63629183) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63629183
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)c2cccc(N)c2)sc1C(=O)O
InChIInChI=1S/C13H13N3O3S/c1-7-11(13(18)19)20-10(16-7)6-15-12(17)8-3-2-4-9(14)5-8/h2-5H,6,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyLRTKLEKXJUEKPH-UHFFFAOYSA-N
XLogP1.66
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.66
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

2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629845
2-[[(4-hydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629996
2-[[(6-fluoropyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 115496429
2-[[(5-hydroxypyridine-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63851851
2-[[(2-fluoro-6-hydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107013574
2-[[(6-chloropyridine-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628992
4-methyl-2-[[(3-methylthiophene-2-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628129
2-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629822
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]benzamide
CID 58883688
2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107721667
2-[[(6-methoxypyridine-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629166
2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63627979

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63629183) is 2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)c2cccc(N)c2)sc1C(=O)O.
What is the InChIKey of 2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is LRTKLEKXJUEKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-11(13(18)19)20-10(16-7)6-15-12(17)8-3-2-4-9(14)5-8/h2-5H,6,14H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63629183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).