4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid

C13H12ClN3O3S — CID 63240493

IUPAC4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1nccs1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H12ClN3O3S/c14-8-1-2-9(12(18)19)10(7-8)17-13(20)16-4-3-11-15-5-6-21-11/h1-2,5-7H,3-4H2,(H,18,19)(H2,16,17,20)
InChIKeyZOLFRBJWOWVQNL-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.86
Rot. Bonds5

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

4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 63240493) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid
PubChem CID63240493
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCc1nccs1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H12ClN3O3S/c14-8-1-2-9(12(18)19)10(7-8)17-13(20)16-4-3-11-15-5-6-21-11/h1-2,5-7H,3-4H2,(H,18,19)(H2,16,17,20)
InChIKeyZOLFRBJWOWVQNL-UHFFFAOYSA-N
XLogP2.86
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 61191026
1-(4-chlorophenyl)-3-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 49470404
4-chloro-2-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 61475728
4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid
CID 61195227
4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid
CID 63283499
4-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-2-carboxamide
CID 62186873
2-fluoro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 82539161
2-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]phenyl]acetic acid
CID 63241030
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64524113
4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82942351
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382906

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid (CID 63240493) is 4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid is O=C(NCCc1nccs1)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is ZOLFRBJWOWVQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c14-8-1-2-9(12(18)19)10(7-8)17-13(20)16-4-3-11-15-5-6-21-11/h1-2,5-7H,3-4H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid?
4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 325.78 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63240493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).