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

C19H14Cl2FNO2S — CID 118533522

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

3-[3-chloro-5-(3-chloro-2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533522) has the molecular formula C19H14Cl2FNO2S and a molecular weight of 410.30 g/mol. Its IUPAC name is 3-[3-chloro-5-(3-chloro-2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-5-(3-chloro-2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 118533522
• Molecular Formula: C19H14Cl2FNO2S
• Molecular Weight: 410.30 g/mol
• Exact Mass: 409.01
• IUPAC Name: 3-[3-chloro-5-(3-chloro-2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: Cc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3cccc(Cl)c3F)c2)s1
• InChI: InChI=1S/C19H14Cl2FNO2S/c1-10-9-23-19(26-10)15(8-17(24)25)12-5-11(6-13(20)7-12)14-3-2-4-16(21)18(14)22/h2-7,9,15H,8H2,1H3,(H,24,25)
• InChIKey: AYXWKYBBUVMJHL-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.30
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-chloro-5-(3-chloro-2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533522) is 3-[3-chloro-5-(3-chloro-2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

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

The canonical SMILES for 3-[3-chloro-5-(3-chloro-2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is Cc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3cccc(Cl)c3F)c2)s1.

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

The InChIKey is AYXWKYBBUVMJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FNO2S/c1-10-9-23-19(26-10)15(8-17(24)25)12-5-11(6-13(20)7-12)14-3-2-4-16(21)18(14)22/h2-7,9,15H,8H2,1H3,(H,24,25).

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

3-[3-chloro-5-(3-chloro-2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 410.30 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-(3-chloro-2-fluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).