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

C37H39Cl2N13O9S7 — CID 90206512

About 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]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)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid (PubChem CID 90206512) has the molecular formula C37H39Cl2N13O9S7 and a molecular weight of 1105.18 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)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-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: 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid
• PubChem CID: 90206512
• Molecular Formula: C37H39Cl2N13O9S7
• Molecular Weight: 1105.18 g/mol
• Exact Mass: 1103.04
• IUPAC Name: 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-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)c(Cl)c34)nc(SCCO)n2)c(/N=N\c2snc3sc(S(=O)(=O)O)c(Cl)c23)cc1OC
• InChI: InChI=1S/C37H39Cl2N13O9S7/c1-7-51(8-2)21-13-17(19(15-23(21)60-5)45-47-29-25-27(38)33(67(54,55)56)63-31(25)49-65-29)40-35-42-36(44-37(43-35)62-12-11-53)41-18-14-22(52(9-3)10-4)24(61-6)16-20(18)46-48-30-26-28(39)34(68(57,58)59)64-32(26)50-66-30/h13-16,53H,7-12H2,1-6H3,(H,54,55,56)(H,57,58,59)(H2,40,41,42,43,44)/b47-45-,48-46+
• InChIKey: XAHHFEAIZHTJOK-OCQXYXTHSA-N
• XLogP: 11.13
• TPSA: 291.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.18
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

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)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-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 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]thieno[2,3-c][1,2]thiazole-5-sulfonic acid (CID 90206512) is 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-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 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-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 4-chloro-3-[[2-[[4-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-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)c(Cl)c34)nc(SCCO)n2)c(/N=N\c2snc3sc(S(=O)(=O)O)c(Cl)c23)cc1OC.

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)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-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 XAHHFEAIZHTJOK-OCQXYXTHSA-N. The full InChI is InChI=1S/C37H39Cl2N13O9S7/c1-7-51(8-2)21-13-17(19(15-23(21)60-5)45-47-29-25-27(38)33(67(54,55)56)63-31(25)49-65-29)40-35-42-36(44-37(43-35)62-12-11-53)41-18-14-22(52(9-3)10-4)24(61-6)16-20(18)46-48-30-26-28(39)34(68(57,58)59)64-32(26)50-66-30/h13-16,53H,7-12H2,1-6H3,(H,54,55,56)(H,57,58,59)(H2,40,41,42,43,44)/b47-45-,48-46+.

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)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]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)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-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 1105.18 g/mol, XLogP of 11.13, 21 rotatable bonds, 5 hydrogen bond donors, and 25 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)-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-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 90206512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).