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

C24H16N2O8S3 — CID 126346631

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

[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 126346631) has the molecular formula C24H16N2O8S3 and a molecular weight of 556.60 g/mol. Its IUPAC name is [4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
• PubChem CID: 126346631
• Molecular Formula: C24H16N2O8S3
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.01
• IUPAC Name: [4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=S)N(c4ccc5c(c4)OCO5)C3=O)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H16N2O8S3/c1-14-2-8-18(12-19(14)26(28)29)37(30,31)34-17-6-3-15(4-7-17)10-22-23(27)25(24(35)36-22)16-5-9-20-21(11-16)33-13-32-20/h2-12H,13H2,1H3/b22-10-
• InChIKey: YELXVGKBYMGCRY-YVNNLAQVSA-N
• XLogP: 4.81
• TPSA: 125.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate?

The IUPAC name of [4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate (CID 126346631) is [4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate.

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

The canonical SMILES for [4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=S)N(c4ccc5c(c4)OCO5)C3=O)cc2)cc1[N+](=O)[O-].

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

The InChIKey is YELXVGKBYMGCRY-YVNNLAQVSA-N. The full InChI is InChI=1S/C24H16N2O8S3/c1-14-2-8-18(12-19(14)26(28)29)37(30,31)34-17-6-3-15(4-7-17)10-22-23(27)25(24(35)36-22)16-5-9-20-21(11-16)33-13-32-20/h2-12H,13H2,1H3/b22-10-.

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

[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 556.60 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 126346631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).