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

C25H22N4OS — CID 126105695

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

(5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126105695) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126105695
• Molecular Formula: C25H22N4OS
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.15
• IUPAC Name: (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: Cn1cccc1/C=C1\S/C(=N\c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O
• InChI: InChI=1S/C25H22N4OS/c1-28-14-7-10-20(28)16-23-24(30)29(25(31-23)27-19-8-3-2-4-9-19)15-13-18-17-26-22-12-6-5-11-21(18)22/h2-12,14,16-17,26H,13,15H2,1H3/b23-16-,27-25-
• InChIKey: QJYSKMPXHUMDEM-WOARFCOISA-N
• XLogP: 5.35
• TPSA: 53.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	5.35
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)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 126105695) is (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is Cn1cccc1/C=C1\S/C(=N\c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O.

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

The InChIKey is QJYSKMPXHUMDEM-WOARFCOISA-N. The full InChI is InChI=1S/C25H22N4OS/c1-28-14-7-10-20(28)16-23-24(30)29(25(31-23)27-19-8-3-2-4-9-19)15-13-18-17-26-22-12-6-5-11-21(18)22/h2-12,14,16-17,26H,13,15H2,1H3/b23-16-,27-25-.

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

(5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 426.55 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126105695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).