2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid

C55H57F2N15O10S4 — CID 123332041

About 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid

2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid (PubChem CID 123332041) has the molecular formula C55H57F2N15O10S4 and a molecular weight of 1254.42 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid
• PubChem CID: 123332041
• Molecular Formula: C55H57F2N15O10S4
• Molecular Weight: 1254.42 g/mol
• Exact Mass: 1253.33
• IUPAC Name: 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid
• SMILES: CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc(S(=O)(=O)O)c(C=C(C(C)=O)C(=O)Nc4cccc(F)c4)s3)nc(SCCO)n2)c(/N=N\c2ncc(C=C(C(C)=O)C(=O)Nc3cccc(F)c3)s2)cc1OC
• InChI: InChI=1S/C55H57F2N15O10S4/c1-9-71(10-2)43-25-39(41(27-45(43)81-7)67-69-53-58-29-36(84-53)23-37(30(5)74)48(76)59-34-17-13-15-32(56)21-34)61-51-64-52(66-54(65-51)83-20-19-73)62-40-26-44(72(11-3)12-4)46(82-8)28-42(40)68-70-55-63-50(86(78,79)80)47(85-55)24-38(31(6)75)49(77)60-35-18-14-16-33(57)22-35/h13-18,21-29,73H,9-12,19-20H2,1-8H3,(H,59,76)(H,60,77)(H,78,79,80)(H2,61,62,64,65,66)/b37-23?,38-24?,69-67-,70-68+
• InChIKey: RSKZOTMYUBHSQO-UAFQLDKVSA-N
• XLogP: 11.64
• TPSA: 329.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1254.42
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid?

The IUPAC name of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid (CID 123332041) is 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid.

What is the SMILES notation for 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid?

The canonical SMILES for 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid is CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc(S(=O)(=O)O)c(C=C(C(C)=O)C(=O)Nc4cccc(F)c4)s3)nc(SCCO)n2)c(/N=N\c2ncc(C=C(C(C)=O)C(=O)Nc3cccc(F)c3)s2)cc1OC.

What is the InChIKey of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid?

The InChIKey is RSKZOTMYUBHSQO-UAFQLDKVSA-N. The full InChI is InChI=1S/C55H57F2N15O10S4/c1-9-71(10-2)43-25-39(41(27-45(43)81-7)67-69-53-58-29-36(84-53)23-37(30(5)74)48(76)59-34-17-13-15-32(56)21-34)61-51-64-52(66-54(65-51)83-20-19-73)62-40-26-44(72(11-3)12-4)46(82-8)28-42(40)68-70-55-63-50(86(78,79)80)47(85-55)24-38(31(6)75)49(77)60-35-18-14-16-33(57)22-35/h13-18,21-29,73H,9-12,19-20H2,1-8H3,(H,59,76)(H,60,77)(H,78,79,80)(H2,61,62,64,65,66)/b37-23?,38-24?,69-67-,70-68+.

What are the key properties of 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid?

2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid has a molecular weight of 1254.42 g/mol, XLogP of 11.64, 28 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazol-2-yl]diazenyl]-4-methoxyanilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-5-[2-[(3-fluorophenyl)carbamoyl]-3-oxobut-1-enyl]-1,3-thiazole-4-sulfonic acid is sourced from PubChem (CID 123332041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).