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

C63H73N17O10S5 — CID 123516927

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

4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (PubChem CID 123516927) has the molecular formula C63H73N17O10S5 and a molecular weight of 1388.72 g/mol. Its IUPAC name is 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-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)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
• PubChem CID: 123516927
• Molecular Formula: C63H73N17O10S5
• Molecular Weight: 1388.72 g/mol
• Exact Mass: 1387.43
• IUPAC Name: 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
• SMILES: CCSc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2nc(N3CCCCC3)c(C=C(C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)nc(Nc2cc(N(CC)CC)ccc2/N=N\c2nc(N3CCCCC3)c(C=C(C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)n1
• InChI: InChI=1S/C63H73N17O10S5/c1-8-77(9-2)43-23-29-49(73-75-62-68-55(79-31-15-13-16-32-79)53(92-62)37-47(39(6)81)57(83)64-41-19-25-45(26-20-41)94(85,86)87)51(35-43)66-59-70-60(72-61(71-59)91-12-5)67-52-36-44(78(10-3)11-4)24-30-50(52)74-76-63-69-56(80-33-17-14-18-34-80)54(93-63)38-48(40(7)82)58(84)65-42-21-27-46(28-22-42)95(88,89)90/h19-30,35-38H,8-18,31-34H2,1-7H3,(H,64,83)(H,65,84)(H,85,86,87)(H,88,89,90)(H2,66,67,70,71,72)/b47-37?,48-38?,75-73-,76-74-
• InChIKey: QINRSMVVKHENOO-YKLIDUBKSA-N
• XLogP: 13.60
• TPSA: 351.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1388.72
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-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)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (CID 123516927) is 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-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)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-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)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is CCSc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2nc(N3CCCCC3)c(C=C(C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)nc(Nc2cc(N(CC)CC)ccc2/N=N\c2nc(N3CCCCC3)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)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

The InChIKey is QINRSMVVKHENOO-YKLIDUBKSA-N. The full InChI is InChI=1S/C63H73N17O10S5/c1-8-77(9-2)43-23-29-49(73-75-62-68-55(79-31-15-13-16-32-79)53(92-62)37-47(39(6)81)57(83)64-41-19-25-45(26-20-41)94(85,86)87)51(35-43)66-59-70-60(72-61(71-59)91-12-5)67-52-36-44(78(10-3)11-4)24-30-50(52)74-76-63-69-56(80-33-17-14-18-34-80)54(93-63)38-48(40(7)82)58(84)65-42-21-27-46(28-22-42)95(88,89)90/h19-30,35-38H,8-18,31-34H2,1-7H3,(H,64,83)(H,65,84)(H,85,86,87)(H,88,89,90)(H2,66,67,70,71,72)/b47-37?,48-38?,75-73-,76-74-.

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

4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid has a molecular weight of 1388.72 g/mol, XLogP of 13.60, 28 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-ethylsulfanyl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 123516927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).