azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

C28H24N4O5S2 — CID 53377551

About azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate

azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (PubChem CID 53377551) has the molecular formula C28H24N4O5S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.

Molecular Properties

• Compound Name: azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
• PubChem CID: 53377551
• Molecular Formula: C28H24N4O5S2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.12
• IUPAC Name: azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(NC(=O)c5ccccc5)cc4)cc3)sc2c1S(=O)(=O)[O-].[NH4+]
• InChI: InChI=1S/C28H21N3O5S2.H3N/c1-17-7-16-23-24(25(17)38(34,35)36)37-28(31-23)20-10-14-22(15-11-20)30-27(33)19-8-12-21(13-9-19)29-26(32)18-5-3-2-4-6-18;/h2-16H,1H3,(H,29,32)(H,30,33)(H,34,35,36);1H3
• InChIKey: DOMYFICZNXXHDJ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 164.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?

The IUPAC name of azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate (CID 53377551) is azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate.

What is the SMILES notation for azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?

The canonical SMILES for azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(NC(=O)c5ccccc5)cc4)cc3)sc2c1S(=O)(=O)[O-].[NH4+].

What is the InChIKey of azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?

The InChIKey is DOMYFICZNXXHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O5S2.H3N/c1-17-7-16-23-24(25(17)38(34,35)36)37-28(31-23)20-10-14-22(15-11-20)30-27(33)19-8-12-21(13-9-19)29-26(32)18-5-3-2-4-6-18;/h2-16H,1H3,(H,29,32)(H,30,33)(H,34,35,36);1H3.

What are the key properties of azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate?

azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate has a molecular weight of 560.66 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azanium 2-[4-[(4-benzamidobenzoyl)amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate is sourced from PubChem (CID 53377551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).