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

C20H14F3N3O2S — CID 135653066

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

5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol (PubChem CID 135653066) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol
• PubChem CID: 135653066
• Molecular Formula: C20H14F3N3O2S
• Molecular Weight: 417.41 g/mol
• Exact Mass: 417.08
• IUPAC Name: 5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C20H14F3N3O2S/c21-20(22,23)28-14-8-6-13(7-9-14)26-10-16(27)17(18(26)24)19-25-15(11-29-19)12-4-2-1-3-5-12/h1-9,11,24,27H,10H2/b24-18-
• InChIKey: BINFZHSPZYRYHX-MOHJPFBDSA-N
• XLogP: 5.48
• TPSA: 69.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.41
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol (CID 135653066) is 5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol.

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

The canonical SMILES for 5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1ccc(OC(F)(F)F)cc1.

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

The InChIKey is BINFZHSPZYRYHX-MOHJPFBDSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c21-20(22,23)28-14-8-6-13(7-9-14)26-10-16(27)17(18(26)24)19-25-15(11-29-19)12-4-2-1-3-5-12/h1-9,11,24,27H,10H2/b24-18-.

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

5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol has a molecular weight of 417.41 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135653066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).