(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H19N3O3S2 — CID 126353192

About (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126353192) has the molecular formula C26H19N3O3S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126353192
• Molecular Formula: C26H19N3O3S2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.09
• IUPAC Name: (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1c(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)c2ccccc2n1Cc1ccccc1
• InChI: InChI=1S/C26H19N3O3S2/c1-17-22(21-12-5-6-13-23(21)27(17)16-18-8-3-2-4-9-18)15-24-25(30)28(26(33)34-24)19-10-7-11-20(14-19)29(31)32/h2-15H,16H2,1H3/b24-15+
• InChIKey: POQYWUDRHCWMBJ-BUVRLJJBSA-N
• XLogP: 6.31
• TPSA: 68.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126353192) is (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)c2ccccc2n1Cc1ccccc1.

What is the InChIKey of (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is POQYWUDRHCWMBJ-BUVRLJJBSA-N. The full InChI is InChI=1S/C26H19N3O3S2/c1-17-22(21-12-5-6-13-23(21)27(17)16-18-8-3-2-4-9-18)15-24-25(30)28(26(33)34-24)19-10-7-11-20(14-19)29(31)32/h2-15H,16H2,1H3/b24-15+.

What are the key properties of (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 485.59 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126353192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).