[2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate

C31H20N4O7S3 — CID 177414360

About [2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate

[2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate (PubChem CID 177414360) has the molecular formula C31H20N4O7S3 and a molecular weight of 656.72 g/mol. Its IUPAC name is [2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate.

Molecular Properties

• Compound Name: [2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate
• PubChem CID: 177414360
• Molecular Formula: C31H20N4O7S3
• Molecular Weight: 656.72 g/mol
• Exact Mass: 656.05
• IUPAC Name: [2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate
• SMILES: Cc1cc(/C=C/c2nc3ccccc3s2)c(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(/C=C/c2nc3ccccc3s2)c1
• InChI: InChI=1S/C31H20N4O7S3/c1-19-16-20(10-14-29-32-23-6-2-4-8-26(23)43-29)31(21(17-19)11-15-30-33-24-7-3-5-9-27(24)44-30)42-45(40,41)28-13-12-22(34(36)37)18-25(28)35(38)39/h2-18H,1H3/b14-10+,15-11+
• InChIKey: IUYFHEOEJHWLKK-WFYKWJGLSA-N
• XLogP: 8.14
• TPSA: 155.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.72
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 [2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate?

The IUPAC name of [2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate (CID 177414360) is [2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate.

What is the SMILES notation for [2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate?

The canonical SMILES for [2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate is Cc1cc(/C=C/c2nc3ccccc3s2)c(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(/C=C/c2nc3ccccc3s2)c1.

What is the InChIKey of [2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate?

The InChIKey is IUYFHEOEJHWLKK-WFYKWJGLSA-N. The full InChI is InChI=1S/C31H20N4O7S3/c1-19-16-20(10-14-29-32-23-6-2-4-8-26(23)43-29)31(21(17-19)11-15-30-33-24-7-3-5-9-27(24)44-30)42-45(40,41)28-13-12-22(34(36)37)18-25(28)35(38)39/h2-18H,1H3/b14-10+,15-11+.

What are the key properties of [2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate?

[2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate has a molecular weight of 656.72 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-bis[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-methylphenyl] 2,4-dinitrobenzenesulfonate is sourced from PubChem (CID 177414360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).