3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C33H26N8O7S4 — CID 57473538

About 3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 57473538) has the molecular formula C33H26N8O7S4 and a molecular weight of 774.89 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 57473538
• Molecular Formula: C33H26N8O7S4
• Molecular Weight: 774.89 g/mol
• Exact Mass: 774.08
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)O)cc3-c3nc4ccccc4s3)nc(N3CCOCC3)n2)c(-c2nc3ccccc3s2)c1
• InChI: InChI=1S/C33H26N8O7S4/c42-51(43,44)19-9-11-23(21(17-19)29-34-25-5-1-3-7-27(25)49-29)36-31-38-32(40-33(39-31)41-13-15-48-16-14-41)37-24-12-10-20(52(45,46)47)18-22(24)30-35-26-6-2-4-8-28(26)50-30/h1-12,17-18H,13-16H2,(H,42,43,44)(H,45,46,47)(H2,36,37,38,39,40)
• InChIKey: PCIWBJWCSKZPGR-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 209.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.89
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 57473538) is 3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)O)cc3-c3nc4ccccc4s3)nc(N3CCOCC3)n2)c(-c2nc3ccccc3s2)c1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is PCIWBJWCSKZPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N8O7S4/c42-51(43,44)19-9-11-23(21(17-19)29-34-25-5-1-3-7-27(25)49-29)36-31-38-32(40-33(39-31)41-13-15-48-16-14-41)37-24-12-10-20(52(45,46)47)18-22(24)30-35-26-6-2-4-8-28(26)50-30/h1-12,17-18H,13-16H2,(H,42,43,44)(H,45,46,47)(H2,36,37,38,39,40).

What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 774.89 g/mol, XLogP of 6.24, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-4-[[4-[2-(1,3-benzothiazol-2-yl)-4-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 57473538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).