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

C35H35Cl2N13O9S8 — CID 90206489

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

4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid (PubChem CID 90206489) has the molecular formula C35H35Cl2N13O9S8 and a molecular weight of 1109.19 g/mol. Its IUPAC name is 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid
• PubChem CID: 90206489
• Molecular Formula: C35H35Cl2N13O9S8
• Molecular Weight: 1109.19 g/mol
• Exact Mass: 1106.98
• IUPAC Name: 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thieno[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(SCCS(=O)(=O)O)n2)c1
• InChI: InChI=1S/C35H35Cl2N13O9S8/c1-5-49(6-2)17-9-11-19(43-45-27-23-25(36)31(66(54,55)56)61-29(23)47-63-27)21(15-17)38-33-40-34(42-35(41-33)60-13-14-65(51,52)53)39-22-16-18(50(7-3)8-4)10-12-20(22)44-46-28-24-26(37)32(67(57,58)59)62-30(24)48-64-28/h9-12,15-16H,5-8,13-14H2,1-4H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,38,39,40,41,42)/b45-43-,46-44+
• InChIKey: GCCUAGFPKQXCAO-OYVULNDXSA-N
• XLogP: 11.00
• TPSA: 307.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.19
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid (CID 90206489) is 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid.

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

The canonical SMILES for 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thieno[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(SCCS(=O)(=O)O)n2)c1.

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

The InChIKey is GCCUAGFPKQXCAO-OYVULNDXSA-N. The full InChI is InChI=1S/C35H35Cl2N13O9S8/c1-5-49(6-2)17-9-11-19(43-45-27-23-25(36)31(66(54,55)56)61-29(23)47-63-27)21(15-17)38-33-40-34(42-35(41-33)60-13-14-65(51,52)53)39-22-16-18(50(7-3)8-4)10-12-20(22)44-46-28-24-26(37)32(67(57,58)59)62-30(24)48-64-28/h9-12,15-16H,5-8,13-14H2,1-4H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,38,39,40,41,42)/b45-43-,46-44+.

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

4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid has a molecular weight of 1109.19 g/mol, XLogP of 11.00, 20 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid is sourced from PubChem (CID 90206489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).