(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C24H23N3OS — CID 126125335

About (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126125335) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126125335
• Molecular Formula: C24H23N3OS
• Molecular Weight: 401.54 g/mol
• Exact Mass: 401.16
• IUPAC Name: (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCn1c(C)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1C
• InChI: InChI=1S/C24H23N3OS/c1-4-26-17(2)15-19(18(26)3)16-22-23(28)27(21-13-9-6-10-14-21)24(29-22)25-20-11-7-5-8-12-20/h5-16H,4H2,1-3H3/b22-16-,25-24-
• InChIKey: QVSYSKXWFBWUPX-WMOWQXFYSA-N
• XLogP: 5.93
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126125335) is (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is CCn1c(C)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1C.

What is the InChIKey of (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is QVSYSKXWFBWUPX-WMOWQXFYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-4-26-17(2)15-19(18(26)3)16-22-23(28)27(21-13-9-6-10-14-21)24(29-22)25-20-11-7-5-8-12-20/h5-16H,4H2,1-3H3/b22-16-,25-24-.

What are the key properties of (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 401.54 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126125335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).