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

C25H20Cl2N4O4S — CID 18843607

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

(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one (PubChem CID 18843607) has the molecular formula C25H20Cl2N4O4S and a molecular weight of 543.43 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one
• PubChem CID: 18843607
• Molecular Formula: C25H20Cl2N4O4S
• Molecular Weight: 543.43 g/mol
• Exact Mass: 542.06
• IUPAC Name: (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S/C(=N\c2cccnc2Cl)N1C1CCCCC1
• InChI: InChI=1S/C25H20Cl2N4O4S/c26-19-13-16(31(33)34)8-10-18(19)21-11-9-17(35-21)14-22-24(32)30(15-5-2-1-3-6-15)25(36-22)29-20-7-4-12-28-23(20)27/h4,7-15H,1-3,5-6H2/b22-14+,29-25-
• InChIKey: RIHOLYHVDPKRIQ-FEIDIITFSA-N
• XLogP: 7.49
• TPSA: 101.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one (CID 18843607) is (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S/C(=N\c2cccnc2Cl)N1C1CCCCC1.

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

The InChIKey is RIHOLYHVDPKRIQ-FEIDIITFSA-N. The full InChI is InChI=1S/C25H20Cl2N4O4S/c26-19-13-16(31(33)34)8-10-18(19)21-11-9-17(35-21)14-22-24(32)30(15-5-2-1-3-6-15)25(36-22)29-20-7-4-12-28-23(20)27/h4,7-15H,1-3,5-6H2/b22-14+,29-25-.

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

(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one has a molecular weight of 543.43 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).