4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid

C63H73N17O14S5 — CID 123149627

About 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid

4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (PubChem CID 123149627) has the molecular formula C63H73N17O14S5 and a molecular weight of 1452.72 g/mol. Its IUPAC name is 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
• PubChem CID: 123149627
• Molecular Formula: C63H73N17O14S5
• Molecular Weight: 1452.72 g/mol
• Exact Mass: 1451.41
• IUPAC Name: 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
• SMILES: CCSc1nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N\c2nc(N3CCOCC3)c(C=C(C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N/c2nc(N3CCOCC3)c(C=C(C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)n1
• InChI: InChI=1S/C63H73N17O14S5/c1-10-77(11-2)49-33-45(47(35-51(49)91-8)73-75-62-68-55(79-23-27-93-28-24-79)53(96-62)31-43(37(6)81)57(83)64-39-15-19-41(20-16-39)98(85,86)87)66-59-70-60(72-61(71-59)95-14-5)67-46-34-50(78(12-3)13-4)52(92-9)36-48(46)74-76-63-69-56(80-25-29-94-30-26-80)54(97-63)32-44(38(7)82)58(84)65-40-17-21-42(22-18-40)99(88,89)90/h15-22,31-36H,10-14,23-30H2,1-9H3,(H,64,83)(H,65,84)(H,85,86,87)(H,88,89,90)(H2,66,67,70,71,72)/b43-31?,44-32?,75-73-,76-74+
• InChIKey: NSWUALIIXKVEDP-IDLJCDOOSA-N
• XLogP: 11.31
• TPSA: 388.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1452.72
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

The IUPAC name of 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (CID 123149627) is 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.

What is the SMILES notation for 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

The canonical SMILES for 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is CCSc1nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N\c2nc(N3CCOCC3)c(C=C(C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N/c2nc(N3CCOCC3)c(C=C(C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)n1.

What is the InChIKey of 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

The InChIKey is NSWUALIIXKVEDP-IDLJCDOOSA-N. The full InChI is InChI=1S/C63H73N17O14S5/c1-10-77(11-2)49-33-45(47(35-51(49)91-8)73-75-62-68-55(79-23-27-93-28-24-79)53(96-62)31-43(37(6)81)57(83)64-39-15-19-41(20-16-39)98(85,86)87)66-59-70-60(72-61(71-59)95-14-5)67-46-34-50(78(12-3)13-4)52(92-9)36-48(46)74-76-63-69-56(80-25-29-94-30-26-80)54(97-63)32-44(38(7)82)58(84)65-40-17-21-42(22-18-40)99(88,89)90/h15-22,31-36H,10-14,23-30H2,1-9H3,(H,64,83)(H,65,84)(H,85,86,87)(H,88,89,90)(H2,66,67,70,71,72)/b43-31?,44-32?,75-73-,76-74+.

What are the key properties of 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid has a molecular weight of 1452.72 g/mol, XLogP of 11.31, 30 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 123149627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).