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

C20H17ClFNO3S — CID 118533549

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

3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533549) has the molecular formula C20H17ClFNO3S and a molecular weight of 405.88 g/mol. Its IUPAC name is 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 118533549
• Molecular Formula: C20H17ClFNO3S
• Molecular Weight: 405.88 g/mol
• Exact Mass: 405.06
• IUPAC Name: 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: COc1ccc(-c2cc(F)ccc2Cl)cc1C(CC(=O)O)c1ncc(C)s1
• InChI: InChI=1S/C20H17ClFNO3S/c1-11-10-23-20(27-11)16(9-19(24)25)15-7-12(3-6-18(15)26-2)14-8-13(22)4-5-17(14)21/h3-8,10,16H,9H2,1-2H3,(H,24,25)
• InChIKey: PBVRBDARSSOVRE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.88
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533549) is 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

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

The canonical SMILES for 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1ccc(-c2cc(F)ccc2Cl)cc1C(CC(=O)O)c1ncc(C)s1.

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

The InChIKey is PBVRBDARSSOVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3S/c1-11-10-23-20(27-11)16(9-19(24)25)15-7-12(3-6-18(15)26-2)14-8-13(22)4-5-17(14)21/h3-8,10,16H,9H2,1-2H3,(H,24,25).

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

3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 405.88 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).