3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C20H15ClN2O2S — CID 118533523

About 3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533523) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is 3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 118533523
• Molecular Formula: C20H15ClN2O2S
• Molecular Weight: 382.87 g/mol
• Exact Mass: 382.05
• IUPAC Name: 3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: Cc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3ccccc3C#N)c2)s1
• InChI: InChI=1S/C20H15ClN2O2S/c1-12-11-23-20(26-12)18(9-19(24)25)15-6-14(7-16(21)8-15)17-5-3-2-4-13(17)10-22/h2-8,11,18H,9H2,1H3,(H,24,25)
• InChIKey: OISRSVBVKSJSLS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 73.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.87
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The IUPAC name of 3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533523) is 3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

What is the SMILES notation for 3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The canonical SMILES for 3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is Cc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3ccccc3C#N)c2)s1.

What is the InChIKey of 3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

The InChIKey is OISRSVBVKSJSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c1-12-11-23-20(26-12)18(9-19(24)25)15-6-14(7-16(21)8-15)17-5-3-2-4-13(17)10-22/h2-8,11,18H,9H2,1H3,(H,24,25).

What are the key properties of 3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?

3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 382.87 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-(2-cyanophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).