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

C24H17ClN2O4S — CID 137069573

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

[5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate (PubChem CID 137069573) has the molecular formula C24H17ClN2O4S and a molecular weight of 464.93 g/mol. Its IUPAC name is [5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate
• PubChem CID: 137069573
• Molecular Formula: C24H17ClN2O4S
• Molecular Weight: 464.93 g/mol
• Exact Mass: 464.06
• IUPAC Name: [5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate
• SMILES: COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1OC(=O)c1ccccc1
• InChI: InChI=1S/C24H17ClN2O4S/c1-30-19-12-7-15(13-20(19)31-23(29)16-5-3-2-4-6-16)14-21-22(28)27-24(32-21)26-18-10-8-17(25)9-11-18/h2-14H,1H3,(H,26,27,28)/b21-14-
• InChIKey: OOZCPAFPNHBTQV-STZFKDTASA-N
• XLogP: 5.46
• 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	464.93
LogP ≤ 5	5.46
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 [5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate?

The IUPAC name of [5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate (CID 137069573) is [5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate.

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

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

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

The InChIKey is OOZCPAFPNHBTQV-STZFKDTASA-N. The full InChI is InChI=1S/C24H17ClN2O4S/c1-30-19-12-7-15(13-20(19)31-23(29)16-5-3-2-4-6-16)14-21-22(28)27-24(32-21)26-18-10-8-17(25)9-11-18/h2-14H,1H3,(H,26,27,28)/b21-14-.

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

[5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate has a molecular weight of 464.93 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 137069573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).