1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol

C21H15F4N3OS — CID 135872635

About 1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol

1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (PubChem CID 135872635) has the molecular formula C21H15F4N3OS and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
• PubChem CID: 135872635
• Molecular Formula: C21H15F4N3OS
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.09
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3cccc(C(F)(F)F)c3)cs2)=C(O)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C21H15F4N3OS/c22-15-6-4-12(5-7-15)9-28-10-17(29)18(19(28)26)20-27-16(11-30-20)13-2-1-3-14(8-13)21(23,24)25/h1-8,11,26,29H,9-10H2/b26-19-
• InChIKey: JOHMYZGRRKCQLE-XHPQRKPJSA-N
• XLogP: 5.73
• TPSA: 60.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (CID 135872635) is 1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3cccc(C(F)(F)F)c3)cs2)=C(O)CN1Cc1ccc(F)cc1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?

The InChIKey is JOHMYZGRRKCQLE-XHPQRKPJSA-N. The full InChI is InChI=1S/C21H15F4N3OS/c22-15-6-4-12(5-7-15)9-28-10-17(29)18(19(28)26)20-27-16(11-30-20)13-2-1-3-14(8-13)21(23,24)25/h1-8,11,26,29H,9-10H2/b26-19-.

What are the key properties of 1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?

1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol has a molecular weight of 433.43 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135872635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).