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

C65H77N17O13S5 — CID 118490056

IUPAC2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
SMILESCCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc(N4CCCCC4)c(/C=C(\C(C)=O)C(=O)Nc4ccccc4S(=O)(=O)O)s3)nc(SCCO)n2)c(/N=N/c2nc(N3CCCCC3)c(/C=C(/C(C)=O)C(=O)Nc3ccccc3S(=O)(=O)O)s2)cc1OC
InChIInChI=1S/C65H77N17O13S5/c1-9-79(10-2)49-35-45(47(37-51(49)94-7)75-77-64-70-57(81-27-19-13-20-28-81)53(97-64)33-41(39(5)84)59(86)66-43-23-15-17-25-55(43)99(88,89)90)68-61-72-62(74-63(73-61)96-32-31-83)69-46-36-50(80(11-3)12-4)52(95-8)38-48(46)76-78-65-71-58(82-29-21-14-22-30-82)54(98-65)34-42(40(6)85)60(87)67-44-24-16-18-26-56(44)100(91,92)93/h15-18,23-26,33-38,83H,9-14,19-22,27-32H2,1-8H3,(H,66,86)(H,67,87)(H,88,89,90)(H,91,92,93)(H2,68,69,72,73,74)/b41-33-,42-34+,77-75+,78-76+
InChIKeyFNYKXWIBFQOWLH-XITFCFJESA-N
MW1464.77 g/mol
LogP12.59
Rot. Bonds31

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

2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (PubChem CID 118490056) has the molecular formula C65H77N17O13S5 and a molecular weight of 1464.77 g/mol. Its IUPAC name is 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
PubChem CID118490056
Molecular FormulaC65H77N17O13S5
Molecular Weight1464.77 g/mol
Exact Mass1463.45
IUPAC Name2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
SMILESCCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc(N4CCCCC4)c(/C=C(\C(C)=O)C(=O)Nc4ccccc4S(=O)(=O)O)s3)nc(SCCO)n2)c(/N=N/c2nc(N3CCCCC3)c(/C=C(/C(C)=O)C(=O)Nc3ccccc3S(=O)(=O)O)s2)cc1OC
InChIInChI=1S/C65H77N17O13S5/c1-9-79(10-2)49-35-45(47(37-51(49)94-7)75-77-64-70-57(81-27-19-13-20-28-81)53(97-64)33-41(39(5)84)59(86)66-43-23-15-17-25-55(43)99(88,89)90)68-61-72-62(74-63(73-61)96-32-31-83)69-46-36-50(80(11-3)12-4)52(95-8)38-48(46)76-78-65-71-58(82-29-21-14-22-30-82)54(98-65)34-42(40(6)85)60(87)67-44-24-16-18-26-56(44)100(91,92)93/h15-18,23-26,33-38,83H,9-14,19-22,27-32H2,1-8H3,(H,66,86)(H,67,87)(H,88,89,90)(H,91,92,93)(H2,68,69,72,73,74)/b41-33-,42-34+,77-75+,78-76+
InChIKeyFNYKXWIBFQOWLH-XITFCFJESA-N
XLogP12.59
TPSA390.68 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds31
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001464.77
LogP ≤ 512.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

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'}

Analyze 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-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)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (CID 118490056) is 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-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)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-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)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc(N4CCCCC4)c(/C=C(\C(C)=O)C(=O)Nc4ccccc4S(=O)(=O)O)s3)nc(SCCO)n2)c(/N=N/c2nc(N3CCCCC3)c(/C=C(/C(C)=O)C(=O)Nc3ccccc3S(=O)(=O)O)s2)cc1OC.
What is the InChIKey of 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?
The InChIKey is FNYKXWIBFQOWLH-XITFCFJESA-N. The full InChI is InChI=1S/C65H77N17O13S5/c1-9-79(10-2)49-35-45(47(37-51(49)94-7)75-77-64-70-57(81-27-19-13-20-28-81)53(97-64)33-41(39(5)84)59(86)66-43-23-15-17-25-55(43)99(88,89)90)68-61-72-62(74-63(73-61)96-32-31-83)69-46-36-50(80(11-3)12-4)52(95-8)38-48(46)76-78-65-71-58(82-29-21-14-22-30-82)54(98-65)34-42(40(6)85)60(87)67-44-24-16-18-26-56(44)100(91,92)93/h15-18,23-26,33-38,83H,9-14,19-22,27-32H2,1-8H3,(H,66,86)(H,67,87)(H,88,89,90)(H,91,92,93)(H2,68,69,72,73,74)/b41-33-,42-34+,77-75+,78-76+.
What are the key properties of 2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?
2-[[(2E)-2-[[2-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid has a molecular weight of 1464.77 g/mol, XLogP of 12.59, 31 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)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 118490056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).