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

C28H28N4OS — CID 126076193

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

(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126076193) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126076193
• Molecular Formula: C28H28N4OS
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.20
• IUPAC Name: (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCn1c(C)cc(/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)c1C
• InChI: InChI=1S/C28H28N4OS/c1-4-31-19(2)16-22(20(31)3)17-26-27(33)32(28(34-26)30-23-10-6-5-7-11-23)15-14-21-18-29-25-13-9-8-12-24(21)25/h5-13,16-18,29H,4,14-15H2,1-3H3/b26-17-,30-28-
• InChIKey: WWMNQBYYAUAOTI-DUPRQXJUSA-N
• XLogP: 6.45
• TPSA: 53.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
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-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 126076193) is (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one is CCn1c(C)cc(/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)c1C.

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

The InChIKey is WWMNQBYYAUAOTI-DUPRQXJUSA-N. The full InChI is InChI=1S/C28H28N4OS/c1-4-31-19(2)16-22(20(31)3)17-26-27(33)32(28(34-26)30-23-10-6-5-7-11-23)15-14-21-18-29-25-13-9-8-12-24(21)25/h5-13,16-18,29H,4,14-15H2,1-3H3/b26-17-,30-28-.

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

(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 468.63 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 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-[2-(1H-indol-3-yl)ethyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126076193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).