6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid

C28H20N4O4S3 — CID 53356654

About 6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid

6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid (PubChem CID 53356654) has the molecular formula C28H20N4O4S3 and a molecular weight of 572.69 g/mol. Its IUPAC name is 6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 53356654
• Molecular Formula: C28H20N4O4S3
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.06
• IUPAC Name: 6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
• SMILES: Cc1ccc2nc(-c3ccc4nc(-c5ccc(NC(=O)Nc6ccccc6)cc5)sc4c3)sc2c1S(=O)(=O)O
• InChI: InChI=1S/C28H20N4O4S3/c1-16-7-13-22-24(25(16)39(34,35)36)38-27(32-22)18-10-14-21-23(15-18)37-26(31-21)17-8-11-20(12-9-17)30-28(33)29-19-5-3-2-4-6-19/h2-15H,1H3,(H2,29,30,33)(H,34,35,36)
• InChIKey: CSSYYVUIXCHLCJ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 121.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	7.44
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 6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of 6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid (CID 53356654) is 6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid.

What is the SMILES notation for 6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid?

The canonical SMILES for 6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid is Cc1ccc2nc(-c3ccc4nc(-c5ccc(NC(=O)Nc6ccccc6)cc5)sc4c3)sc2c1S(=O)(=O)O.

What is the InChIKey of 6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid?

The InChIKey is CSSYYVUIXCHLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O4S3/c1-16-7-13-22-24(25(16)39(34,35)36)38-27(32-22)18-10-14-21-23(15-18)37-26(31-21)17-8-11-20(12-9-17)30-28(33)29-19-5-3-2-4-6-19/h2-15H,1H3,(H2,29,30,33)(H,34,35,36).

What are the key properties of 6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid?

6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 572.69 g/mol, XLogP of 7.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[2-[4-(phenylcarbamoylamino)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 53356654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).