3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid

C40H37Cl2N13O6S7 — CID 90226493

About 3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid

3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid (PubChem CID 90226493) has the molecular formula C40H37Cl2N13O6S7 and a molecular weight of 1091.20 g/mol. Its IUPAC name is 3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid
• PubChem CID: 90226493
• Molecular Formula: C40H37Cl2N13O6S7
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1089.04
• IUPAC Name: 3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid
• SMILES: CCN(CC)c1ccc(/N=N\c2snc3sc(S(=O)(=O)O)c(Cl)c23)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3snc4sc(S(=O)(=O)O)c(Cl)c34)nc(SCc3ccccc3)n2)c1
• InChI: InChI=1S/C40H37Cl2N13O6S7/c1-5-54(6-2)22-14-16-24(48-50-32-28-30(41)36(67(56,57)58)63-34(28)52-65-32)26(18-22)43-38-45-39(47-40(46-38)62-20-21-12-10-9-11-13-21)44-27-19-23(55(7-3)8-4)15-17-25(27)49-51-33-29-31(42)37(68(59,60)61)64-35(29)53-66-33/h9-19H,5-8,20H2,1-4H3,(H,56,57,58)(H,59,60,61)(H2,43,44,45,46,47)/b50-48-,51-49+
• InChIKey: MGWYYJLPWPZLOR-JXGIUPSRSA-N
• XLogP: 13.32
• TPSA: 253.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.20
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid?

The IUPAC name of 3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid (CID 90226493) is 3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid.

What is the SMILES notation for 3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid?

The canonical SMILES for 3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid is CCN(CC)c1ccc(/N=N\c2snc3sc(S(=O)(=O)O)c(Cl)c23)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3snc4sc(S(=O)(=O)O)c(Cl)c34)nc(SCc3ccccc3)n2)c1.

What is the InChIKey of 3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid?

The InChIKey is MGWYYJLPWPZLOR-JXGIUPSRSA-N. The full InChI is InChI=1S/C40H37Cl2N13O6S7/c1-5-54(6-2)22-14-16-24(48-50-32-28-30(41)36(67(56,57)58)63-34(28)52-65-32)26(18-22)43-38-45-39(47-40(46-38)62-20-21-12-10-9-11-13-21)44-27-19-23(55(7-3)8-4)15-17-25(27)49-51-33-29-31(42)37(68(59,60)61)64-35(29)53-66-33/h9-19H,5-8,20H2,1-4H3,(H,56,57,58)(H,59,60,61)(H2,43,44,45,46,47)/b50-48-,51-49+.

What are the key properties of 3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid?

3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid has a molecular weight of 1091.20 g/mol, XLogP of 13.32, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid is sourced from PubChem (CID 90226493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).