(5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C26H23N3O4S — CID 21206963

About (5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 21206963) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 21206963
• Molecular Formula: C26H23N3O4S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.14
• IUPAC Name: (5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C(=N\c2ccccc2)N1C1CCCCC1
• InChI: InChI=1S/C26H23N3O4S/c30-25-24(17-20-15-16-23(33-20)21-13-7-8-14-22(21)29(31)32)34-26(27-18-9-3-1-4-10-18)28(25)19-11-5-2-6-12-19/h1,3-4,7-10,13-17,19H,2,5-6,11-12H2/b24-17-,27-26-
• InChIKey: WONDJTZYZKCFDL-HXNPFYCNSA-N
• XLogP: 6.79
• TPSA: 88.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 21206963) is (5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C(=N\c2ccccc2)N1C1CCCCC1.

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

The InChIKey is WONDJTZYZKCFDL-HXNPFYCNSA-N. The full InChI is InChI=1S/C26H23N3O4S/c30-25-24(17-20-15-16-23(33-20)21-13-7-8-14-22(21)29(31)32)34-26(27-18-9-3-1-4-10-18)28(25)19-11-5-2-6-12-19/h1,3-4,7-10,13-17,19H,2,5-6,11-12H2/b24-17-,27-26-.

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

(5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 473.55 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 21206963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).