[4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate

C23H15ClN2O3S — CID 135533204

About [4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate

[4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate (PubChem CID 135533204) has the molecular formula C23H15ClN2O3S and a molecular weight of 434.90 g/mol. Its IUPAC name is [4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 135533204
• Molecular Formula: C23H15ClN2O3S
• Molecular Weight: 434.90 g/mol
• Exact Mass: 434.05
• IUPAC Name: [4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate
• SMILES: O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(OC(=O)c2ccccc2Cl)cc1
• InChI: InChI=1S/C23H15ClN2O3S/c24-19-9-5-4-8-18(19)22(28)29-17-12-10-15(11-13-17)14-20-21(27)26-23(30-20)25-16-6-2-1-3-7-16/h1-14H,(H,25,26,27)/b20-14+
• InChIKey: JHESMKBRSVCFND-XSFVSMFZSA-N
• XLogP: 5.45
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.90
LogP ≤ 5	5.45
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 [4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate (CID 135533204) is [4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate.

What is the SMILES notation for [4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate?

The canonical SMILES for [4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate is O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(OC(=O)c2ccccc2Cl)cc1.

What is the InChIKey of [4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate?

The InChIKey is JHESMKBRSVCFND-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H15ClN2O3S/c24-19-9-5-4-8-18(19)22(28)29-17-12-10-15(11-13-17)14-20-21(27)26-23(30-20)25-16-6-2-1-3-7-16/h1-14H,(H,25,26,27)/b20-14+.

What are the key properties of [4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate?

[4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate has a molecular weight of 434.90 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 135533204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).