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

C23H14ClN3O5S — CID 137021311

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

[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzoate (PubChem CID 137021311) has the molecular formula C23H14ClN3O5S and a molecular weight of 479.90 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzoate
• PubChem CID: 137021311
• Molecular Formula: C23H14ClN3O5S
• Molecular Weight: 479.90 g/mol
• Exact Mass: 479.03
• IUPAC Name: [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzoate
• SMILES: O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C23H14ClN3O5S/c24-15-7-9-16(10-8-15)25-23-26-21(28)20(33-23)13-14-5-11-17(12-6-14)32-22(29)18-3-1-2-4-19(18)27(30)31/h1-13H,(H,25,26,28)/b20-13-
• InChIKey: BXERTUZNABVJAQ-MOSHPQCFSA-N
• XLogP: 5.36
• TPSA: 110.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.90
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzoate (CID 137021311) is [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzoate.

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

The canonical SMILES for [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzoate is O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1.

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

The InChIKey is BXERTUZNABVJAQ-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H14ClN3O5S/c24-15-7-9-16(10-8-15)25-23-26-21(28)20(33-23)13-14-5-11-17(12-6-14)32-22(29)18-3-1-2-4-19(18)27(30)31/h1-13H,(H,25,26,28)/b20-13-.

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

[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzoate has a molecular weight of 479.90 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 2-nitrobenzoate is sourced from PubChem (CID 137021311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).