(5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C25H22N2O2S — CID 135721457

About (5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135721457) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is (5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135721457
• Molecular Formula: C25H22N2O2S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.14
• IUPAC Name: (5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2ccc(/C=C3\S/C(=N/c4ccc(C)cc4)NC3=O)cc2)cc1
• InChI: InChI=1S/C25H22N2O2S/c1-17-3-7-20(8-4-17)16-29-22-13-9-19(10-14-22)15-23-24(28)27-25(30-23)26-21-11-5-18(2)6-12-21/h3-15H,16H2,1-2H3,(H,26,27,28)/b23-15-
• InChIKey: COVLGZHSGXIBJA-HAHDFKILSA-N
• XLogP: 5.77
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 135721457) is (5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(COc2ccc(/C=C3\S/C(=N/c4ccc(C)cc4)NC3=O)cc2)cc1.

What is the InChIKey of (5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is COVLGZHSGXIBJA-HAHDFKILSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-17-3-7-20(8-4-17)16-29-22-13-9-19(10-14-22)15-23-24(28)27-25(30-23)26-21-11-5-18(2)6-12-21/h3-15H,16H2,1-2H3,(H,26,27,28)/b23-15-.

What are the key properties of (5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 414.53 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135721457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).