(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C25H17N3O3S2 — CID 50872226

About (5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50872226) has the molecular formula C25H17N3O3S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50872226
• Molecular Formula: C25H17N3O3S2
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.07
• IUPAC Name: (5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC(=S)N1c1ccccc1
• InChI: InChI=1S/C25H17N3O3S2/c29-24-23(33-25(32)27(24)19-6-2-1-3-7-19)14-18-16-26(22-9-5-4-8-21(18)22)15-17-10-12-20(13-11-17)28(30)31/h1-14,16H,15H2/b23-14+
• InChIKey: PCDHVAXARJKEEH-OEAKJJBVSA-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 (5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50872226) is (5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC(=S)N1c1ccccc1.

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

The InChIKey is PCDHVAXARJKEEH-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H17N3O3S2/c29-24-23(33-25(32)27(24)19-6-2-1-3-7-19)14-18-16-26(22-9-5-4-8-21(18)22)15-17-10-12-20(13-11-17)28(30)31/h1-14,16H,15H2/b23-14+.

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

(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-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 (5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).