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

C19H14ClF2NO2S — CID 118533532

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

3-[3-chloro-5-(2,5-difluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533532) has the molecular formula C19H14ClF2NO2S and a molecular weight of 393.84 g/mol. Its IUPAC name is 3-[3-chloro-5-(2,5-difluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-5-(2,5-difluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 118533532
• Molecular Formula: C19H14ClF2NO2S
• Molecular Weight: 393.84 g/mol
• Exact Mass: 393.04
• IUPAC Name: 3-[3-chloro-5-(2,5-difluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: Cc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3cc(F)ccc3F)c2)s1
• InChI: InChI=1S/C19H14ClF2NO2S/c1-10-9-23-19(26-10)16(8-18(24)25)12-4-11(5-13(20)6-12)15-7-14(21)2-3-17(15)22/h2-7,9,16H,8H2,1H3,(H,24,25)
• InChIKey: QWWPCQOXBNSLBW-UHFFFAOYSA-N
• XLogP: 5.66
• 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	393.84
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-chloro-5-(2,5-difluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533532) is 3-[3-chloro-5-(2,5-difluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

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

The canonical SMILES for 3-[3-chloro-5-(2,5-difluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is Cc1cnc(C(CC(=O)O)c2cc(Cl)cc(-c3cc(F)ccc3F)c2)s1.

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

The InChIKey is QWWPCQOXBNSLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2NO2S/c1-10-9-23-19(26-10)16(8-18(24)25)12-4-11(5-13(20)6-12)15-7-14(21)2-3-17(15)22/h2-7,9,16H,8H2,1H3,(H,24,25).

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

3-[3-chloro-5-(2,5-difluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 393.84 g/mol, XLogP of 5.66, 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-(2,5-difluorophenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).