4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid

C13H12ClN3O3S — CID 63283499

IUPAC4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ncsc1CNC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H12ClN3O3S/c1-7-11(21-6-16-7)5-15-13(20)17-10-4-8(14)2-3-9(10)12(18)19/h2-4,6H,5H2,1H3,(H,18,19)(H2,15,17,20)
InChIKeyDDIYUNXSWSHZSO-UHFFFAOYSA-N
MW325.78 g/mol
LogP3.12
Rot. Bonds4

About 4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid

4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid (PubChem CID 63283499) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid
PubChem CID63283499
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ncsc1CNC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H12ClN3O3S/c1-7-11(21-6-16-7)5-15-13(20)17-10-4-8(14)2-3-9(10)12(18)19/h2-4,6H,5H2,1H3,(H,18,19)(H2,15,17,20)
InChIKeyDDIYUNXSWSHZSO-UHFFFAOYSA-N
XLogP3.12
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-chloro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 113257504
5-chloro-2-iodo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 113231985
4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid
CID 61195227
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64524113
4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid
CID 63240493
4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382906
5-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 82105679
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 71933227
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropanoic acid
CID 114898424
2,6-dichloro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-carboxamide
CID 113232226
4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 61191026

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid (CID 63283499) is 4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid is Cc1ncsc1CNC(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is DDIYUNXSWSHZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-7-11(21-6-16-7)5-15-13(20)17-10-4-8(14)2-3-9(10)12(18)19/h2-4,6H,5H2,1H3,(H,18,19)(H2,15,17,20).
What are the key properties of 4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid?
4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 325.78 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63283499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).