[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate

C23H16N2O6S3 — CID 2890783

About [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate

[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (PubChem CID 2890783) has the molecular formula C23H16N2O6S3 and a molecular weight of 512.59 g/mol. Its IUPAC name is [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
• PubChem CID: 2890783
• Molecular Formula: C23H16N2O6S3
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.02
• IUPAC Name: [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
• SMILES: O=C1C(=Cc2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)SC(=S)N1Cc1ccccc1
• InChI: InChI=1S/C23H16N2O6S3/c26-22-20(33-23(32)24(22)15-17-6-2-1-3-7-17)14-16-10-12-18(13-11-16)31-34(29,30)21-9-5-4-8-19(21)25(27)28/h1-14H,15H2
• InChIKey: LTOKZGQVCWEIST-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 106.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?

The IUPAC name of [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate (CID 2890783) is [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate.

What is the SMILES notation for [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?

The canonical SMILES for [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is O=C1C(=Cc2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)SC(=S)N1Cc1ccccc1.

What is the InChIKey of [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?

The InChIKey is LTOKZGQVCWEIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6S3/c26-22-20(33-23(32)24(22)15-17-6-2-1-3-7-17)14-16-10-12-18(13-11-16)31-34(29,30)21-9-5-4-8-19(21)25(27)28/h1-14H,15H2.

What are the key properties of [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate?

[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate has a molecular weight of 512.59 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 2890783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).