(2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one

C29H24N4O4S2 — CID 18845645

About (2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one

(2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18845645) has the molecular formula C29H24N4O4S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is (2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18845645
• Molecular Formula: C29H24N4O4S2
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.12
• IUPAC Name: (2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N/c2nc(-c3ccccc3)cs2)N1C1CCCCC1
• InChI: InChI=1S/C29H24N4O4S2/c34-27-26(17-23-14-15-25(37-23)20-10-7-13-22(16-20)33(35)36)39-29(32(27)21-11-5-2-6-12-21)31-28-30-24(18-38-28)19-8-3-1-4-9-19/h1,3-4,7-10,13-18,21H,2,5-6,11-12H2/b26-17+,31-29+
• InChIKey: SWVJZCPLJBYYAW-IUQJVVIISA-N
• XLogP: 7.91
• TPSA: 101.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18845645) is (2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N/c2nc(-c3ccccc3)cs2)N1C1CCCCC1.

What is the InChIKey of (2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The InChIKey is SWVJZCPLJBYYAW-IUQJVVIISA-N. The full InChI is InChI=1S/C29H24N4O4S2/c34-27-26(17-23-14-15-25(37-23)20-10-7-13-22(16-20)33(35)36)39-29(32(27)21-11-5-2-6-12-21)31-28-30-24(18-38-28)19-8-3-1-4-9-19/h1,3-4,7-10,13-18,21H,2,5-6,11-12H2/b26-17+,31-29+.

What are the key properties of (2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?

(2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 556.67 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-3-cyclohexyl-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).