2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid

C23H15F3N2O2S — CID 46229845

About 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid

2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 46229845) has the molecular formula C23H15F3N2O2S and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid
• PubChem CID: 46229845
• Molecular Formula: C23H15F3N2O2S
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.08
• IUPAC Name: 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid
• SMILES: O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(F)c1
• InChI: InChI=1S/C23H15F3N2O2S/c24-16-5-1-13(2-6-16)21(14-3-7-17(25)8-4-14)23-28-22(18(31-23)12-20(29)30)15-9-10-27-19(26)11-15/h1-11,21H,12H2,(H,29,30)
• InChIKey: KUCCLNUULUDKNX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?

The IUPAC name of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid (CID 46229845) is 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?

The canonical SMILES for 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(F)c1.

What is the InChIKey of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?

The InChIKey is KUCCLNUULUDKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O2S/c24-16-5-1-13(2-6-16)21(14-3-7-17(25)8-4-14)23-28-22(18(31-23)12-20(29)30)15-9-10-27-19(26)11-15/h1-11,21H,12H2,(H,29,30).

What are the key properties of 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid?

2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 440.45 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(4-fluorophenyl)methyl]-4-(2-fluoro-4-pyridinyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 46229845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).