[2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate

C25H20N2O4S — CID 137069830

About [2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate

[2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate (PubChem CID 137069830) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
• PubChem CID: 137069830
• Molecular Formula: C25H20N2O4S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.11
• IUPAC Name: [2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
• SMILES: COc1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc1OC(=O)c1ccccc1
• InChI: InChI=1S/C25H20N2O4S/c1-16-8-11-19(12-9-16)26-25-27-23(28)22(32-25)15-17-10-13-20(30-2)21(14-17)31-24(29)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,26,27,28)/b22-15-
• InChIKey: HAJBUTQPPLVIBH-JCMHNJIXSA-N
• XLogP: 5.11
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?

The IUPAC name of [2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate (CID 137069830) is [2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate.

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

The canonical SMILES for [2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate is COc1ccc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc1OC(=O)c1ccccc1.

What is the InChIKey of [2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate?

The InChIKey is HAJBUTQPPLVIBH-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-16-8-11-19(12-9-16)26-25-27-23(28)22(32-25)15-17-10-13-20(30-2)21(14-17)31-24(29)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,26,27,28)/b22-15-.

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

[2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate has a molecular weight of 444.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 137069830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).