(2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

C24H18N4O3S2 — CID 18845485

About (2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18845485) has the molecular formula C24H18N4O3S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is (2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18845485
• Molecular Formula: C24H18N4O3S2
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.08
• IUPAC Name: (2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])S/C1=N/c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C24H18N4O3S2/c1-2-15-27-22(29)21(14-8-12-18-11-6-7-13-20(18)28(30)31)33-24(27)26-23-25-19(16-32-23)17-9-4-3-5-10-17/h2-14,16H,1,15H2/b12-8+,21-14-,26-24+
• InChIKey: GQANDMMFIFXQRO-XDUHEITJSA-N
• XLogP: 6.06
• TPSA: 88.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18845485) is (2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])S/C1=N/c1nc(-c2ccccc2)cs1.

What is the InChIKey of (2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is GQANDMMFIFXQRO-XDUHEITJSA-N. The full InChI is InChI=1S/C24H18N4O3S2/c1-2-15-27-22(29)21(14-8-12-18-11-6-7-13-20(18)28(30)31)33-24(27)26-23-25-19(16-32-23)17-9-4-3-5-10-17/h2-14,16H,1,15H2/b12-8+,21-14-,26-24+.

What are the key properties of (2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

(2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 474.57 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).