2-[[(2Z)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(E)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid;sulfur trioxide

C61H69N17O15S6 — CID 158123051

About 2-[[(2Z)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(E)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid;sulfur trioxide

2-[[(2Z)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(E)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid;sulfur trioxide (PubChem CID 158123051) has the molecular formula C61H69N17O15S6 and a molecular weight of 1472.73 g/mol. Its IUPAC name is 2-[[(2Z)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(E)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 2-[[(2Z)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(E)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid;sulfur trioxide
• PubChem CID: 158123051
• Molecular Formula: C61H69N17O15S6
• Molecular Weight: 1472.73 g/mol
• Exact Mass: 1471.35
• IUPAC Name: 2-[[(2Z)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(E)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid;sulfur trioxide
• SMILES: CCSc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2nc(N3CCOCC3)c(/C=C(\C(C)=O)C(=O)Nc3ccccc3S(=O)(=O)O)s2)nc(Nc2cc(N(CC)CC)ccc2/N=N/c2nc(N3CCOCC3)c(/C=C(/C(C)=O)C(=O)Nc3ccccc3S(=O)(=O)O)s2)n1.O=S(=O)=O
• InChI: InChI=1S/C61H69N17O12S5.O3S/c1-8-75(9-2)39-21-23-43(71-73-60-66-53(77-25-29-89-30-26-77)49(92-60)35-41(37(6)79)55(81)62-45-17-13-15-19-51(45)94(83,84)85)47(33-39)64-57-68-58(70-59(69-57)91-12-5)65-48-34-40(76(10-3)11-4)22-24-44(48)72-74-61-67-54(78-27-31-90-32-28-78)50(93-61)36-42(38(7)80)56(82)63-46-18-14-16-20-52(46)95(86,87)88;1-4(2)3/h13-24,33-36H,8-12,25-32H2,1-7H3,(H,62,81)(H,63,82)(H,83,84,85)(H,86,87,88)(H2,64,65,68,69,70);/b41-35-,42-36+,73-71+,74-72-
• InChIKey: FRVGVYCYWDMGLS-QGCPQORZSA-N
• XLogP: 10.29
• TPSA: 421.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1472.73
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

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-[[(2Z)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(E)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid;sulfur trioxide?

The IUPAC name of 2-[[(2Z)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(E)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid;sulfur trioxide (CID 158123051) is 2-[[(2Z)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(E)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid;sulfur trioxide.

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

The canonical SMILES for 2-[[(2Z)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(E)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid;sulfur trioxide is CCSc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2nc(N3CCOCC3)c(/C=C(\C(C)=O)C(=O)Nc3ccccc3S(=O)(=O)O)s2)nc(Nc2cc(N(CC)CC)ccc2/N=N/c2nc(N3CCOCC3)c(/C=C(/C(C)=O)C(=O)Nc3ccccc3S(=O)(=O)O)s2)n1.O=S(=O)=O.

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

The InChIKey is FRVGVYCYWDMGLS-QGCPQORZSA-N. The full InChI is InChI=1S/C61H69N17O12S5.O3S/c1-8-75(9-2)39-21-23-43(71-73-60-66-53(77-25-29-89-30-26-77)49(92-60)35-41(37(6)79)55(81)62-45-17-13-15-19-51(45)94(83,84)85)47(33-39)64-57-68-58(70-59(69-57)91-12-5)65-48-34-40(76(10-3)11-4)22-24-44(48)72-74-61-67-54(78-27-31-90-32-28-78)50(93-61)36-42(38(7)80)56(82)63-46-18-14-16-20-52(46)95(86,87)88;1-4(2)3/h13-24,33-36H,8-12,25-32H2,1-7H3,(H,62,81)(H,63,82)(H,83,84,85)(H,86,87,88)(H2,64,65,68,69,70);/b41-35-,42-36+,73-71+,74-72-;.

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

2-[[(2Z)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(E)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid;sulfur trioxide has a molecular weight of 1472.73 g/mol, XLogP of 10.29, 28 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2Z)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(E)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 158123051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).