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

C25H17N3O3S2 — CID 2921697

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

5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2921697) has the molecular formula C25H17N3O3S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2921697
• Molecular Formula: C25H17N3O3S2
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.07
• IUPAC Name: 5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cn(Cc3ccccc3)c3ccccc23)SC(=S)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H17N3O3S2/c29-24-23(33-25(32)27(24)19-9-6-10-20(14-19)28(30)31)13-18-16-26(15-17-7-2-1-3-8-17)22-12-5-4-11-21(18)22/h1-14,16H,15H2
• InChIKey: FNRXIONLWPIZFZ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 68.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	6.00
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 5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2921697) is 5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cn(Cc3ccccc3)c3ccccc23)SC(=S)N1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is FNRXIONLWPIZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3S2/c29-24-23(33-25(32)27(24)19-9-6-10-20(14-19)28(30)31)13-18-16-26(15-17-7-2-1-3-8-17)22-12-5-4-11-21(18)22/h1-14,16H,15H2.

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

5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 471.56 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2921697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).