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

C22H16N4O3S2 — CID 18845479

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

(2E,5Z)-5-[(2-nitrophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18845479) has the molecular formula C22H16N4O3S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (2E,5Z)-5-[(2-nitrophenyl)methylidene]-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-[(2-nitrophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18845479
• Molecular Formula: C22H16N4O3S2
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.07
• IUPAC Name: (2E,5Z)-5-[(2-nitrophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])S/C1=N/c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H16N4O3S2/c1-2-12-25-20(27)19(13-16-10-6-7-11-18(16)26(28)29)31-22(25)24-21-23-17(14-30-21)15-8-4-3-5-9-15/h2-11,13-14H,1,12H2/b19-13-,24-22+
• InChIKey: WTZQFGRASFRDMO-ZOVWXIRQSA-N
• XLogP: 5.51
• TPSA: 88.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	5.51
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-[(2-nitrophenyl)methylidene]-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-[(2-nitrophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18845479) is (2E,5Z)-5-[(2-nitrophenyl)methylidene]-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-[(2-nitrophenyl)methylidene]-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-[(2-nitrophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])S/C1=N/c1nc(-c2ccccc2)cs1.

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

The InChIKey is WTZQFGRASFRDMO-ZOVWXIRQSA-N. The full InChI is InChI=1S/C22H16N4O3S2/c1-2-12-25-20(27)19(13-16-10-6-7-11-18(16)26(28)29)31-22(25)24-21-23-17(14-30-21)15-8-4-3-5-9-15/h2-11,13-14H,1,12H2/b19-13-,24-22+.

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

(2E,5Z)-5-[(2-nitrophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 448.53 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[(2-nitrophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).