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

C61H69N17O13S5 — CID 118490088

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

2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (PubChem CID 118490088) has the molecular formula C61H69N17O13S5 and a molecular weight of 1408.66 g/mol. Its IUPAC name is 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
• PubChem CID: 118490088
• Molecular Formula: C61H69N17O13S5
• Molecular Weight: 1408.66 g/mol
• Exact Mass: 1407.39
• IUPAC Name: 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
• SMILES: CCN(CC)c1ccc(/N=N\c2nc(N3CCOCC3)c(/C=C(/C(C)=O)C(=O)Nc3ccccc3S(=O)(=O)O)s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc(N4CCOCC4)c(/C=C(\C(C)=O)C(=O)Nc4ccccc4S(=O)(=O)O)s3)nc(SCCO)n2)c1
• InChI: InChI=1S/C61H69N17O13S5/c1-7-75(8-2)39-19-21-43(71-73-60-66-53(77-23-28-90-29-24-77)49(93-60)35-41(37(5)80)55(82)62-45-15-11-13-17-51(45)95(84,85)86)47(33-39)64-57-68-58(70-59(69-57)92-32-27-79)65-48-34-40(76(9-3)10-4)20-22-44(48)72-74-61-67-54(78-25-30-91-31-26-78)50(94-61)36-42(38(6)81)56(83)63-46-16-12-14-18-52(46)96(87,88)89/h11-22,33-36,79H,7-10,23-32H2,1-6H3,(H,62,82)(H,63,83)(H,84,85,86)(H,87,88,89)(H2,64,65,68,69,70)/b41-35-,42-36+,73-71-,74-72+
• InChIKey: YVSHNUWZRZMXAY-IZKRAUBRSA-N
• XLogP: 10.27
• TPSA: 390.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1408.66
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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

The IUPAC name of 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (CID 118490088) is 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.

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

The canonical SMILES for 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is CCN(CC)c1ccc(/N=N\c2nc(N3CCOCC3)c(/C=C(/C(C)=O)C(=O)Nc3ccccc3S(=O)(=O)O)s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc(N4CCOCC4)c(/C=C(\C(C)=O)C(=O)Nc4ccccc4S(=O)(=O)O)s3)nc(SCCO)n2)c1.

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

The InChIKey is YVSHNUWZRZMXAY-IZKRAUBRSA-N. The full InChI is InChI=1S/C61H69N17O13S5/c1-7-75(8-2)39-19-21-43(71-73-60-66-53(77-23-28-90-29-24-77)49(93-60)35-41(37(5)80)55(82)62-45-15-11-13-17-51(45)95(84,85)86)47(33-39)64-57-68-58(70-59(69-57)92-32-27-79)65-48-34-40(76(9-3)10-4)20-22-44(48)72-74-61-67-54(78-25-30-91-31-26-78)50(94-61)36-42(38(6)81)56(83)63-46-16-12-14-18-52(46)96(87,88)89/h11-22,33-36,79H,7-10,23-32H2,1-6H3,(H,62,82)(H,63,83)(H,84,85,86)(H,87,88,89)(H2,64,65,68,69,70)/b41-35-,42-36+,73-71-,74-72+.

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

2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid has a molecular weight of 1408.66 g/mol, XLogP of 10.27, 29 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 118490088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).