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

C20H12F5N3OS — CID 135888374

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

4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol (PubChem CID 135888374) has the molecular formula C20H12F5N3OS and a molecular weight of 437.39 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
• PubChem CID: 135888374
• Molecular Formula: C20H12F5N3OS
• Molecular Weight: 437.39 g/mol
• Exact Mass: 437.06
• IUPAC Name: 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3ccc(F)c(F)c3)cs2)=C(O)CN1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H12F5N3OS/c21-13-5-4-10(6-14(13)22)15-9-30-19(27-15)17-16(29)8-28(18(17)26)12-3-1-2-11(7-12)20(23,24)25/h1-7,9,26,29H,8H2/b26-18-
• InChIKey: JCPUBVMAJMLKTJ-ITYLOYPMSA-N
• XLogP: 5.87
• TPSA: 60.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.39
LogP ≤ 5	5.87
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 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol?

The IUPAC name of 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol (CID 135888374) is 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol.

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

The canonical SMILES for 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(F)c(F)c3)cs2)=C(O)CN1c1cccc(C(F)(F)F)c1.

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

The InChIKey is JCPUBVMAJMLKTJ-ITYLOYPMSA-N. The full InChI is InChI=1S/C20H12F5N3OS/c21-13-5-4-10(6-14(13)22)15-9-30-19(27-15)17-16(29)8-28(18(17)26)12-3-1-2-11(7-12)20(23,24)25/h1-7,9,26,29H,8H2/b26-18-.

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

4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol has a molecular weight of 437.39 g/mol, XLogP of 5.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135888374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).