2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid

C12H11ClN2O2S — CID 12785141

IUPAC2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Nc2nccs2)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2S/c1-7(11(16)17)8-2-3-10(9(13)6-8)15-12-14-4-5-18-12/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKeyPZOQQCDGTPOHJL-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.73
Rot. Bonds4

About 2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid

2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid (PubChem CID 12785141) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid
PubChem CID12785141
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(Nc2nccs2)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2S/c1-7(11(16)17)8-2-3-10(9(13)6-8)15-12-14-4-5-18-12/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKeyPZOQQCDGTPOHJL-UHFFFAOYSA-N
XLogP3.73
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid?
The IUPAC name of 2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid (CID 12785141) is 2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid?
The canonical SMILES for 2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid is CC(C(=O)O)c1ccc(Nc2nccs2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid?
The InChIKey is PZOQQCDGTPOHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7(11(16)17)8-2-3-10(9(13)6-8)15-12-14-4-5-18-12/h2-7H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid?
2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid has a molecular weight of 282.75 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid is sourced from PubChem (CID 12785141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).