(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one

C23H21ClN4O3S — CID 18843651

About (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one

(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one (PubChem CID 18843651) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
• PubChem CID: 18843651
• Molecular Formula: C23H21ClN4O3S
• Molecular Weight: 468.97 g/mol
• Exact Mass: 468.10
• IUPAC Name: (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/C=C/c2ccccc2[N+](=O)[O-])S/C(=N\c2cccnc2Cl)N1C1CCCCC1
• InChI: InChI=1S/C23H21ClN4O3S/c24-21-18(12-7-15-25-21)26-23-27(17-10-2-1-3-11-17)22(29)20(32-23)14-6-9-16-8-4-5-13-19(16)28(30)31/h4-9,12-15,17H,1-3,10-11H2/b9-6+,20-14-,26-23-
• InChIKey: WXKBGBJQSJGUEG-XRAUUXSGSA-N
• XLogP: 6.14
• TPSA: 88.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.97
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one (CID 18843651) is (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/C=C/c2ccccc2[N+](=O)[O-])S/C(=N\c2cccnc2Cl)N1C1CCCCC1.

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

The InChIKey is WXKBGBJQSJGUEG-XRAUUXSGSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c24-21-18(12-7-15-25-21)26-23-27(17-10-2-1-3-11-17)22(29)20(32-23)14-6-9-16-8-4-5-13-19(16)28(30)31/h4-9,12-15,17H,1-3,10-11H2/b9-6+,20-14-,26-23-.

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

(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one has a molecular weight of 468.97 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).