4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C14H11N9O2S3 — CID 5475797

About 4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 5475797) has the molecular formula C14H11N9O2S3 and a molecular weight of 433.50 g/mol. Its IUPAC name is 4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 5475797
• Molecular Formula: C14H11N9O2S3
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.02
• IUPAC Name: 4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: NC1=NC(=S)C2N=C(/N=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)N=C2N1
• InChI: InChI=1S/C14H11N9O2S3/c15-12-18-10-9(11(26)20-12)17-13(19-10)22-21-7-1-3-8(4-2-7)28(24,25)23-14-16-5-6-27-14/h1-6,9H,(H,16,23)(H3,15,17,18,19,20,26)/b22-21+
• InChIKey: LVBKRZSNXKHWMG-QURGRASLSA-N
• XLogP: 1.41
• TPSA: 158.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.50
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 5475797) is 4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is NC1=NC(=S)C2N=C(/N=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)N=C2N1.

What is the InChIKey of 4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is LVBKRZSNXKHWMG-QURGRASLSA-N. The full InChI is InChI=1S/C14H11N9O2S3/c15-12-18-10-9(11(26)20-12)17-13(19-10)22-21-7-1-3-8(4-2-7)28(24,25)23-14-16-5-6-27-14/h1-6,9H,(H,16,23)(H3,15,17,18,19,20,26)/b22-21+.

What are the key properties of 4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 433.50 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-6-sulfanylidene-3,5-dihydropurin-8-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 5475797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).