(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H26N2OS2 — CID 126152638

About (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126152638) has the molecular formula C25H26N2OS2 and a molecular weight of 434.63 g/mol. Its IUPAC name is (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126152638
• Molecular Formula: C25H26N2OS2
• Molecular Weight: 434.63 g/mol
• Exact Mass: 434.15
• IUPAC Name: (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1cccc2c(/C=C3\SC(=S)N(CC(C)C)C3=O)cn(Cc3ccccc3)c12
• InChI: InChI=1S/C25H26N2OS2/c1-4-19-11-8-12-21-20(13-22-24(28)27(14-17(2)3)25(29)30-22)16-26(23(19)21)15-18-9-6-5-7-10-18/h5-13,16-17H,4,14-15H2,1-3H3/b22-13-
• InChIKey: SLPTWKCWPRGNSJ-XKZIYDEJSA-N
• XLogP: 6.11
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126152638) is (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1cccc2c(/C=C3\SC(=S)N(CC(C)C)C3=O)cn(Cc3ccccc3)c12.

What is the InChIKey of (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SLPTWKCWPRGNSJ-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H26N2OS2/c1-4-19-11-8-12-21-20(13-22-24(28)27(14-17(2)3)25(29)30-22)16-26(23(19)21)15-18-9-6-5-7-10-18/h5-13,16-17H,4,14-15H2,1-3H3/b22-13-.

What are the key properties of (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 434.63 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126152638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).