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

C13H12ClN3O3S — CID 63629845

IUPAC2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)c2ccc(Cl)c(N)c2)sc1C(=O)O
InChIInChI=1S/C13H12ClN3O3S/c1-6-11(13(19)20)21-10(17-6)5-16-12(18)7-2-3-8(14)9(15)4-7/h2-4H,5,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyLMQWNFCQYLRHIP-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.32
Rot. Bonds4

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

2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63629845) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63629845
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)c2ccc(Cl)c(N)c2)sc1C(=O)O
InChIInChI=1S/C13H12ClN3O3S/c1-6-11(13(19)20)21-10(17-6)5-16-12(18)7-2-3-8(14)9(15)4-7/h2-4H,5,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyLMQWNFCQYLRHIP-UHFFFAOYSA-N
XLogP2.32
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.32
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-aminobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629183
2-[[(4-hydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629996
2-[[(6-chloropyridine-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628992
2-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628476
3-amino-4-chloro-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 62055195
2-[[(5-hydroxypyridine-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63851851
2-[[(5-chlorofuran-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628637
2-[[(6-methoxypyridine-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629166
4-methyl-2-[[(3-methylthiophene-2-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628129
2-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103400121
3-amino-4-chloro-N-[(4-methylphenyl)methyl]benzamide
CID 16790226
2-[[(2,5-dihydroxybenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107721667

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63629845) is 2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)c2ccc(Cl)c(N)c2)sc1C(=O)O.
What is the InChIKey of 2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is LMQWNFCQYLRHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-6-11(13(19)20)21-10(17-6)5-16-12(18)7-2-3-8(14)9(15)4-7/h2-4H,5,15H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 325.78 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-amino-4-chlorobenzoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63629845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).