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

C22H16N2O5S2 — CID 1310535

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

(5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1310535) has the molecular formula C22H16N2O5S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is (5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1310535
• Molecular Formula: C22H16N2O5S2
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.05
• IUPAC Name: (5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1Cc1ccco1
• InChI: InChI=1S/C22H16N2O5S2/c25-21-20(31-22(30)23(21)13-18-5-3-11-28-18)12-16-4-1-2-6-19(16)29-14-15-7-9-17(10-8-15)24(26)27/h1-12H,13-14H2/b20-12+
• InChIKey: HDDGLDZQXCNYBH-UDWIEESQSA-N
• XLogP: 5.17
• TPSA: 85.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1310535) is (5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1Cc1ccco1.

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

The InChIKey is HDDGLDZQXCNYBH-UDWIEESQSA-N. The full InChI is InChI=1S/C22H16N2O5S2/c25-21-20(31-22(30)23(21)13-18-5-3-11-28-18)12-16-4-1-2-6-19(16)29-14-15-7-9-17(10-8-15)24(26)27/h1-12H,13-14H2/b20-12+.

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

(5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 452.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(furan-2-ylmethyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1310535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).