[2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate

C24H17ClN2O3S — CID 137069514

About [2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate

[2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 137069514) has the molecular formula C24H17ClN2O3S and a molecular weight of 448.93 g/mol. Its IUPAC name is [2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate
• PubChem CID: 137069514
• Molecular Formula: C24H17ClN2O3S
• Molecular Weight: 448.93 g/mol
• Exact Mass: 448.06
• IUPAC Name: [2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccccc2/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1
• InChI: InChI=1S/C24H17ClN2O3S/c1-15-6-8-16(9-7-15)23(29)30-20-5-3-2-4-17(20)14-21-22(28)27-24(31-21)26-19-12-10-18(25)11-13-19/h2-14H,1H3,(H,26,27,28)/b21-14-
• InChIKey: FGDOJAJICJLTDR-STZFKDTASA-N
• XLogP: 5.76
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.93
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate?

The IUPAC name of [2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate (CID 137069514) is [2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1.

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

The InChIKey is FGDOJAJICJLTDR-STZFKDTASA-N. The full InChI is InChI=1S/C24H17ClN2O3S/c1-15-6-8-16(9-7-15)23(29)30-20-5-3-2-4-17(20)14-21-22(28)27-24(31-21)26-19-12-10-18(25)11-13-19/h2-14H,1H3,(H,26,27,28)/b21-14-.

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

[2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 448.93 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 137069514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).