(2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

C23H18ClN3O2S2 — CID 18844411

About (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

(2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (PubChem CID 18844411) has the molecular formula C23H18ClN3O2S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• PubChem CID: 18844411
• Molecular Formula: C23H18ClN3O2S2
• Molecular Weight: 468.00 g/mol
• Exact Mass: 467.05
• IUPAC Name: (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S/C1=N/c1nccs1
• InChI: InChI=1S/C23H18ClN3O2S2/c1-2-12-27-21(28)20(31-23(27)26-22-25-11-13-30-22)14-16-7-9-18(10-8-16)29-15-17-5-3-4-6-19(17)24/h2-11,13-14H,1,12,15H2/b20-14-,26-23+
• InChIKey: HSAOSIILIFCLAC-URWIEHKQSA-N
• XLogP: 6.17
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.00
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (CID 18844411) is (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S/C1=N/c1nccs1.

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

The InChIKey is HSAOSIILIFCLAC-URWIEHKQSA-N. The full InChI is InChI=1S/C23H18ClN3O2S2/c1-2-12-27-21(28)20(31-23(27)26-22-25-11-13-30-22)14-16-7-9-18(10-8-16)29-15-17-5-3-4-6-19(17)24/h2-11,13-14H,1,12,15H2/b20-14-,26-23+.

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

(2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 468.00 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).