(5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H19N3O7S2 — CID 126335246

About (5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126335246) has the molecular formula C25H19N3O7S2 and a molecular weight of 537.58 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126335246
• Molecular Formula: C25H19N3O7S2
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.07
• IUPAC Name: (5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H19N3O7S2/c1-2-34-22-13-16(7-12-21(22)35-15-17-5-3-4-6-20(17)28(32)33)14-23-24(29)26(25(36)37-23)18-8-10-19(11-9-18)27(30)31/h3-14H,2,15H2,1H3/b23-14-
• InChIKey: CSZRUNYDMWOFQI-UCQKPKSFSA-N
• XLogP: 5.89
• TPSA: 125.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126335246) is (5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1[N+](=O)[O-].

What is the InChIKey of (5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CSZRUNYDMWOFQI-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H19N3O7S2/c1-2-34-22-13-16(7-12-21(22)35-15-17-5-3-4-6-20(17)28(32)33)14-23-24(29)26(25(36)37-23)18-8-10-19(11-9-18)27(30)31/h3-14H,2,15H2,1H3/b23-14-.

What are the key properties of (5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 537.58 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126335246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).