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

C21H16ClN3O2S2 — CID 18844207

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

(2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (PubChem CID 18844207) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is (2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• PubChem CID: 18844207
• Molecular Formula: C21H16ClN3O2S2
• Molecular Weight: 441.97 g/mol
• Exact Mass: 441.04
• IUPAC Name: (2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)S/C1=N/c1nccs1
• InChI: InChI=1S/C21H16ClN3O2S2/c1-25-19(26)18(29-21(25)24-20-23-10-11-28-20)12-15-4-2-3-5-17(15)27-13-14-6-8-16(22)9-7-14/h2-12H,13H2,1H3/b18-12-,24-21+
• InChIKey: LIZYYGSOIMDABG-FKHPOCDDSA-N
• XLogP: 5.61
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.97
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (CID 18844207) is (2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)S/C1=N/c1nccs1.

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

The InChIKey is LIZYYGSOIMDABG-FKHPOCDDSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-25-19(26)18(29-21(25)24-20-23-10-11-28-20)12-15-4-2-3-5-17(15)27-13-14-6-8-16(22)9-7-14/h2-12H,13H2,1H3/b18-12-,24-21+.

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

(2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 441.97 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).