2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

C24H17N3O7S3 — CID 136917550

About 2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (PubChem CID 136917550) has the molecular formula C24H17N3O7S3 and a molecular weight of 555.62 g/mol. Its IUPAC name is 2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 136917550
• Molecular Formula: C24H17N3O7S3
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.02
• IUPAC Name: 2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• SMILES: Cc1ccc2nc(-c3ccc(/N=N/c4c(O)ccc5cc(S(=O)(=O)O)ccc45)cc3)sc2c1S(=O)(=O)O
• InChI: InChI=1S/C24H17N3O7S3/c1-13-2-10-19-22(23(13)37(32,33)34)35-24(25-19)14-3-6-16(7-4-14)26-27-21-18-9-8-17(36(29,30)31)12-15(18)5-11-20(21)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/b27-26+
• InChIKey: PMZNTCYRPLUWTC-CYYJNZCTSA-N
• XLogP: 6.04
• TPSA: 166.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of 2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (CID 136917550) is 2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

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

The canonical SMILES for 2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is Cc1ccc2nc(-c3ccc(/N=N/c4c(O)ccc5cc(S(=O)(=O)O)ccc45)cc3)sc2c1S(=O)(=O)O.

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

The InChIKey is PMZNTCYRPLUWTC-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H17N3O7S3/c1-13-2-10-19-22(23(13)37(32,33)34)35-24(25-19)14-3-6-16(7-4-14)26-27-21-18-9-8-17(36(29,30)31)12-15(18)5-11-20(21)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)/b27-26+.

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

2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 555.62 g/mol, XLogP of 6.04, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 136917550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).