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

C21H18FNO3S — CID 118533597

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

3-[3-(2-acetylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 118533597) has the molecular formula C21H18FNO3S and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-[3-(2-acetylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(2-acetylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• PubChem CID: 118533597
• Molecular Formula: C21H18FNO3S
• Molecular Weight: 383.44 g/mol
• Exact Mass: 383.10
• IUPAC Name: 3-[3-(2-acetylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
• SMILES: CC(=O)c1ccccc1-c1cc(F)cc(C(CC(=O)O)c2ncc(C)s2)c1
• InChI: InChI=1S/C21H18FNO3S/c1-12-11-23-21(27-12)19(10-20(25)26)15-7-14(8-16(22)9-15)18-6-4-3-5-17(18)13(2)24/h3-9,11,19H,10H2,1-2H3,(H,25,26)
• InChIKey: DGCSRXFAXRXGCF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 67.26 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	383.44
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3-(2-acetylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 118533597) is 3-[3-(2-acetylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

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

The canonical SMILES for 3-[3-(2-acetylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is CC(=O)c1ccccc1-c1cc(F)cc(C(CC(=O)O)c2ncc(C)s2)c1.

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

The InChIKey is DGCSRXFAXRXGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3S/c1-12-11-23-21(27-12)19(10-20(25)26)15-7-14(8-16(22)9-15)18-6-4-3-5-17(18)13(2)24/h3-9,11,19H,10H2,1-2H3,(H,25,26).

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

3-[3-(2-acetylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 383.44 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-acetylphenyl)-5-fluorophenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 118533597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).