5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one

C23H15FN4OS2 — CID 90843126

About 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one

5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one (PubChem CID 90843126) has the molecular formula C23H15FN4OS2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
• PubChem CID: 90843126
• Molecular Formula: C23H15FN4OS2
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.07
• IUPAC Name: 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
• SMILES: [H]/N=C1\SC(=CC2=CC(c3ccccc3)N=C2c2ccc(F)cc2)C(=O)N1c1nccs1
• InChI: InChI=1S/C23H15FN4OS2/c24-17-8-6-15(7-9-17)20-16(12-18(27-20)14-4-2-1-3-5-14)13-19-21(29)28(22(25)31-19)23-26-10-11-30-23/h1-13,18,25H/b19-13?,25-22-
• InChIKey: VVXURKATLDTDIT-ILWGIXHPSA-N
• XLogP: 5.35
• TPSA: 69.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one (CID 90843126) is 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one is [H]/N=C1\SC(=CC2=CC(c3ccccc3)N=C2c2ccc(F)cc2)C(=O)N1c1nccs1.

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

The InChIKey is VVXURKATLDTDIT-ILWGIXHPSA-N. The full InChI is InChI=1S/C23H15FN4OS2/c24-17-8-6-15(7-9-17)20-16(12-18(27-20)14-4-2-1-3-5-14)13-19-21(29)28(22(25)31-19)23-26-10-11-30-23/h1-13,18,25H/b19-13?,25-22-.

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

5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one has a molecular weight of 446.53 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-fluorophenyl)-2-phenyl-2H-pyrrol-4-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 90843126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).