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

C25H16ClN3O3S2 — CID 50872871

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

(5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50872871) has the molecular formula C25H16ClN3O3S2 and a molecular weight of 506.01 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50872871
• Molecular Formula: C25H16ClN3O3S2
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.03
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC(=S)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H16ClN3O3S2/c26-18-7-11-19(12-8-18)28-24(30)23(34-25(28)33)13-17-15-27(22-4-2-1-3-21(17)22)14-16-5-9-20(10-6-16)29(31)32/h1-13,15H,14H2/b23-13+
• InChIKey: IFBUERXMGPIUBO-YDZHTSKRSA-N
• XLogP: 6.66
• TPSA: 68.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	6.66
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)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50872871) is (5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC(=S)N1c1ccc(Cl)cc1.

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

The InChIKey is IFBUERXMGPIUBO-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H16ClN3O3S2/c26-18-7-11-19(12-8-18)28-24(30)23(34-25(28)33)13-17-15-27(22-4-2-1-3-21(17)22)14-16-5-9-20(10-6-16)29(31)32/h1-13,15H,14H2/b23-13+.

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

(5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 506.01 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).