3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid

C32H41N11O8S5 — CID 144643025

About 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid

3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid (PubChem CID 144643025) has the molecular formula C32H41N11O8S5 and a molecular weight of 868.08 g/mol. Its IUPAC name is 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid
• PubChem CID: 144643025
• Molecular Formula: C32H41N11O8S5
• Molecular Weight: 868.08 g/mol
• Exact Mass: 867.17
• IUPAC Name: 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid
• SMILES: CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3snc4sc(S(=O)(=O)O)cc34)nc(SCCS(=O)(=O)O)n2)c(N)cc1OC
• InChI: InChI=1S/C32H41N11O8S5/c1-7-42(8-2)23-15-20(19(33)14-25(23)50-5)34-30-36-31(38-32(37-30)52-11-12-55(44,45)46)35-21-16-24(43(9-3)10-4)26(51-6)17-22(21)39-40-28-18-13-27(56(47,48)49)53-29(18)41-54-28/h13-17H,7-12,33H2,1-6H3,(H,44,45,46)(H,47,48,49)(H2,34,35,36,37,38)/b40-39+
• InChIKey: DCVQFCJVBSMSNJ-XQQUEIPISA-N
• XLogP: 6.96
• TPSA: 260.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.08
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid?

The IUPAC name of 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid (CID 144643025) is 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid.

What is the SMILES notation for 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid?

The canonical SMILES for 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid is CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3snc4sc(S(=O)(=O)O)cc34)nc(SCCS(=O)(=O)O)n2)c(N)cc1OC.

What is the InChIKey of 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid?

The InChIKey is DCVQFCJVBSMSNJ-XQQUEIPISA-N. The full InChI is InChI=1S/C32H41N11O8S5/c1-7-42(8-2)23-15-20(19(33)14-25(23)50-5)34-30-36-31(38-32(37-30)52-11-12-55(44,45)46)35-21-16-24(43(9-3)10-4)26(51-6)17-22(21)39-40-28-18-13-27(56(47,48)49)53-29(18)41-54-28/h13-17H,7-12,33H2,1-6H3,(H,44,45,46)(H,47,48,49)(H2,34,35,36,37,38)/b40-39+.

What are the key properties of 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid?

3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid has a molecular weight of 868.08 g/mol, XLogP of 6.96, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-[2-amino-5-(diethylamino)-4-methoxyanilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid is sourced from PubChem (CID 144643025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).