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

C23H16N2O4S2 — CID 2262552

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

(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2262552) has the molecular formula C23H16N2O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2262552
• Molecular Formula: C23H16N2O4S2
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.06
• IUPAC Name: (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccccc1
• InChI: InChI=1S/C23H16N2O4S2/c26-22-21(31-23(30)24(22)18-7-2-1-3-8-18)14-17-6-4-5-9-20(17)29-15-16-10-12-19(13-11-16)25(27)28/h1-14H,15H2/b21-14-
• InChIKey: DOZBGCDJIPROAT-STZFKDTASA-N
• XLogP: 5.58
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	5.58
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 (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2262552) is (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccccc1.

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

The InChIKey is DOZBGCDJIPROAT-STZFKDTASA-N. The full InChI is InChI=1S/C23H16N2O4S2/c26-22-21(31-23(30)24(22)18-7-2-1-3-8-18)14-17-6-4-5-9-20(17)29-15-16-10-12-19(13-11-16)25(27)28/h1-14H,15H2/b21-14-.

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

(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 448.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2262552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).