sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole

C24H17N4NaO3S4 — CID 87758869

About sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole

sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole (PubChem CID 87758869) has the molecular formula C24H17N4NaO3S4 and a molecular weight of 560.68 g/mol. Its IUPAC name is sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole.

Molecular Properties

• Compound Name: sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole
• PubChem CID: 87758869
• Molecular Formula: C24H17N4NaO3S4
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.01
• IUPAC Name: sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole
• SMILES: Cc1ccc2nc(-c3ccc4nc(-c5ccc(N)cc5)sc4c3)sc2c1S(=O)(=O)[O-].[Na+].c1cscn1
• InChI: InChI=1S/C21H15N3O3S3.C3H3NS.Na/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12;1-2-5-3-4-1;/h2-10H,22H2,1H3,(H,25,26,27);1-3H;/q;;+1/p-1
• InChIKey: OKGXUGCOCGKUSX-UHFFFAOYSA-M
• XLogP: 3.18
• TPSA: 121.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole?

The IUPAC name of sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole (CID 87758869) is sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole.

What is the SMILES notation for sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole?

The canonical SMILES for sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole is Cc1ccc2nc(-c3ccc4nc(-c5ccc(N)cc5)sc4c3)sc2c1S(=O)(=O)[O-].[Na+].c1cscn1.

What is the InChIKey of sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole?

The InChIKey is OKGXUGCOCGKUSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15N3O3S3.C3H3NS.Na/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12;1-2-5-3-4-1;/h2-10H,22H2,1H3,(H,25,26,27);1-3H;/q;;+1/p-1.

What are the key properties of sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole?

sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole has a molecular weight of 560.68 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate;1,3-thiazole is sourced from PubChem (CID 87758869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).