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

C21H15N3O3S3 — CID 101318495

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

2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (PubChem CID 101318495) has the molecular formula C21H15N3O3S3 and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 101318495
• Molecular Formula: C21H15N3O3S3
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.03
• IUPAC Name: 2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• SMILES: Cc1ccc2nc(-c3cccc4sc(-c5ccc(N)cc5)nc34)sc2c1S(=O)(=O)O
• InChI: InChI=1S/C21H15N3O3S3/c1-11-5-10-15-18(19(11)30(25,26)27)29-21(23-15)14-3-2-4-16-17(14)24-20(28-16)12-6-8-13(22)9-7-12/h2-10H,22H2,1H3,(H,25,26,27)
• InChIKey: MYGQEGCFTSKARP-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (CID 101318495) is 2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

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

The canonical SMILES for 2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is Cc1ccc2nc(-c3cccc4sc(-c5ccc(N)cc5)nc34)sc2c1S(=O)(=O)O.

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

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

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

2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 453.57 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 101318495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).