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

C23H16ClN3O7S2 — CID 137118949

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

[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (PubChem CID 137118949) has the molecular formula C23H16ClN3O7S2 and a molecular weight of 545.98 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
• PubChem CID: 137118949
• Molecular Formula: C23H16ClN3O7S2
• Molecular Weight: 545.98 g/mol
• Exact Mass: 545.01
• IUPAC Name: [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
• SMILES: COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H16ClN3O7S2/c1-33-19-12-14(13-20-22(28)26-23(35-20)25-16-9-7-15(24)8-10-16)6-11-18(19)34-36(31,32)21-5-3-2-4-17(21)27(29)30/h2-13H,1H3,(H,25,26,28)/b20-13-
• InChIKey: MTAYMUSWCSVXQV-MOSHPQCFSA-N
• XLogP: 4.92
• TPSA: 137.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.98
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'Sulfonic_acid_1', '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]-2-methoxyphenyl] 2-nitrobenzenesulfonate?

The IUPAC name of [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (CID 137118949) is [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.

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

The canonical SMILES for [4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate is COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].

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

The InChIKey is MTAYMUSWCSVXQV-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H16ClN3O7S2/c1-33-19-12-14(13-20-22(28)26-23(35-20)25-16-9-7-15(24)8-10-16)6-11-18(19)34-36(31,32)21-5-3-2-4-17(21)27(29)30/h2-13H,1H3,(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]-2-methoxyphenyl] 2-nitrobenzenesulfonate?

[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate has a molecular weight of 545.98 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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]-2-methoxyphenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 137118949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).