4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol

C20H15ClFN3OS — CID 135869085

About 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol

4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135869085) has the molecular formula C20H15ClFN3OS and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

• Compound Name: 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
• PubChem CID: 135869085
• Molecular Formula: C20H15ClFN3OS
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.06
• IUPAC Name: 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
• SMILES: [H]/N=C1/C(c2nc(-c3cccc(Cl)c3)cs2)=C(O)CN1c1ccc(C)c(F)c1
• InChI: InChI=1S/C20H15ClFN3OS/c1-11-5-6-14(8-15(11)22)25-9-17(26)18(19(25)23)20-24-16(10-27-20)12-3-2-4-13(21)7-12/h2-8,10,23,26H,9H2,1H3/b23-19-
• InChIKey: KJZKCXNRZOXYQI-NMWGTECJSA-N
• XLogP: 5.68
• TPSA: 60.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	5.68
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-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol?

The IUPAC name of 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol (CID 135869085) is 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol.

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

The canonical SMILES for 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3cccc(Cl)c3)cs2)=C(O)CN1c1ccc(C)c(F)c1.

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

The InChIKey is KJZKCXNRZOXYQI-NMWGTECJSA-N. The full InChI is InChI=1S/C20H15ClFN3OS/c1-11-5-6-14(8-15(11)22)25-9-17(26)18(19(25)23)20-24-16(10-27-20)12-3-2-4-13(21)7-12/h2-8,10,23,26H,9H2,1H3/b23-19-.

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

4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 399.88 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135869085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).