3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid

C48H49N15O5S4 — CID 118490105

About 3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid

3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid (PubChem CID 118490105) has the molecular formula C48H49N15O5S4 and a molecular weight of 1044.29 g/mol. Its IUPAC name is 3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid
• PubChem CID: 118490105
• Molecular Formula: C48H49N15O5S4
• Molecular Weight: 1044.29 g/mol
• Exact Mass: 1043.29
• IUPAC Name: 3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid
• SMILES: CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc(-c4cccc(S(=O)(=O)O)c4)ns3)nc(SCc3ccccc3)n2)c(/N=N\c2nc(-c3ccccc3)ns2)cc1OC
• InChI: InChI=1S/C48H49N15O5S4/c1-7-62(8-2)38-25-34(36(27-40(38)67-5)56-58-47-51-42(60-70-47)31-20-15-12-16-21-31)49-44-53-45(55-46(54-44)69-29-30-18-13-11-14-19-30)50-35-26-39(63(9-3)10-4)41(68-6)28-37(35)57-59-48-52-43(61-71-48)32-22-17-23-33(24-32)72(64,65)66/h11-28H,7-10,29H2,1-6H3,(H,64,65,66)(H2,49,50,53,54,55)/b58-56-,59-57+
• InChIKey: LKTDKHVPQQUFHJ-NLLVCBFMSA-N
• XLogP: 12.48
• TPSA: 243.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.29
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	3
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-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid?

The IUPAC name of 3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid (CID 118490105) is 3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid.

What is the SMILES notation for 3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid?

The canonical SMILES for 3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid is CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc(-c4cccc(S(=O)(=O)O)c4)ns3)nc(SCc3ccccc3)n2)c(/N=N\c2nc(-c3ccccc3)ns2)cc1OC.

What is the InChIKey of 3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid?

The InChIKey is LKTDKHVPQQUFHJ-NLLVCBFMSA-N. The full InChI is InChI=1S/C48H49N15O5S4/c1-7-62(8-2)38-25-34(36(27-40(38)67-5)56-58-47-51-42(60-70-47)31-20-15-12-16-21-31)49-44-53-45(55-46(54-44)69-29-30-18-13-11-14-19-30)50-35-26-39(63(9-3)10-4)41(68-6)28-37(35)57-59-48-52-43(61-71-48)32-22-17-23-33(24-32)72(64,65)66/h11-28H,7-10,29H2,1-6H3,(H,64,65,66)(H2,49,50,53,54,55)/b58-56-,59-57+.

What are the key properties of 3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid?

3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid has a molecular weight of 1044.29 g/mol, XLogP of 12.48, 22 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2,4-thiadiazol-3-yl]benzenesulfonic acid is sourced from PubChem (CID 118490105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).