(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C24H23N3OS — CID 50857271

About (5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50857271) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is (5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50857271
• Molecular Formula: C24H23N3OS
• Molecular Weight: 401.54 g/mol
• Exact Mass: 401.16
• IUPAC Name: (5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cn1C(C)C
• InChI: InChI=1S/C24H23N3OS/c1-17(2)26-16-19(14-18(26)3)15-22-23(28)27(21-12-8-5-9-13-21)24(29-22)25-20-10-6-4-7-11-20/h4-17H,1-3H3/b22-15+,25-24-
• InChIKey: JBTBBVCIXNRNGL-LBMUFILHSA-N
• XLogP: 6.19
• 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	6.19
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 (5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 50857271) is (5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cn1C(C)C.

What is the InChIKey of (5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is JBTBBVCIXNRNGL-LBMUFILHSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-17(2)26-16-19(14-18(26)3)15-22-23(28)27(21-12-8-5-9-13-21)24(29-22)25-20-10-6-4-7-11-20/h4-17H,1-3H3/b22-15+,25-24-.

What are the key properties of (5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 401.54 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50857271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).