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

C67H79N17O10S5 — CID 118490051

IUPAC3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
SMILESCCN(CC)c1ccc(/N=N\c2nc(N3CCCCC3)c(/C=C(\C(C)=O)C(=O)Nc3cccc(S(=O)(=O)O)c3)s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc(N4CCCCC4)c(/C=C(/C(C)=O)C(=O)Nc4cccc(S(=O)(=O)O)c4)s3)nc(SC3CCCCC3)n2)c1
InChIInChI=1S/C67H79N17O10S5/c1-7-81(8-2)46-28-30-53(77-79-66-72-59(83-32-16-12-17-33-83)57(96-66)40-51(42(5)85)61(87)68-44-22-20-26-49(36-44)98(89,90)91)55(38-46)70-63-74-64(76-65(75-63)95-48-24-14-11-15-25-48)71-56-39-47(82(9-3)10-4)29-31-54(56)78-80-67-73-60(84-34-18-13-19-35-84)58(97-67)41-52(43(6)86)62(88)69-45-23-21-27-50(37-45)99(92,93)94/h20-23,26-31,36-41,48H,7-19,24-25,32-35H2,1-6H3,(H,68,87)(H,69,88)(H,89,90,91)(H,92,93,94)(H2,70,71,74,75,76)/b51-40-,52-41+,79-77+,80-78-
InChIKeyUAZVQRPHRAROSG-DNPMZUTDSA-N
MW1442.81 g/mol
LogP14.92
Rot. Bonds28

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

3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (PubChem CID 118490051) has the molecular formula C67H79N17O10S5 and a molecular weight of 1442.81 g/mol. Its IUPAC name is 3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
PubChem CID118490051
Molecular FormulaC67H79N17O10S5
Molecular Weight1442.81 g/mol
Exact Mass1441.48
IUPAC Name3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
SMILESCCN(CC)c1ccc(/N=N\c2nc(N3CCCCC3)c(/C=C(\C(C)=O)C(=O)Nc3cccc(S(=O)(=O)O)c3)s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc(N4CCCCC4)c(/C=C(/C(C)=O)C(=O)Nc4cccc(S(=O)(=O)O)c4)s3)nc(SC3CCCCC3)n2)c1
InChIInChI=1S/C67H79N17O10S5/c1-7-81(8-2)46-28-30-53(77-79-66-72-59(83-32-16-12-17-33-83)57(96-66)40-51(42(5)85)61(87)68-44-22-20-26-49(36-44)98(89,90)91)55(38-46)70-63-74-64(76-65(75-63)95-48-24-14-11-15-25-48)71-56-39-47(82(9-3)10-4)29-31-54(56)78-80-67-73-60(84-34-18-13-19-35-84)58(97-67)41-52(43(6)86)62(88)69-45-23-21-27-50(37-45)99(92,93)94/h20-23,26-31,36-41,48H,7-19,24-25,32-35H2,1-6H3,(H,68,87)(H,69,88)(H,89,90,91)(H,92,93,94)(H2,70,71,74,75,76)/b51-40-,52-41+,79-77+,80-78-
InChIKeyUAZVQRPHRAROSG-DNPMZUTDSA-N
XLogP14.92
TPSA351.99 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001442.81
LogP ≤ 514.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

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 3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]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 3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (CID 118490051) is 3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is CCN(CC)c1ccc(/N=N\c2nc(N3CCCCC3)c(/C=C(\C(C)=O)C(=O)Nc3cccc(S(=O)(=O)O)c3)s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc(N4CCCCC4)c(/C=C(/C(C)=O)C(=O)Nc4cccc(S(=O)(=O)O)c4)s3)nc(SC3CCCCC3)n2)c1.
What is the InChIKey of 3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?
The InChIKey is UAZVQRPHRAROSG-DNPMZUTDSA-N. The full InChI is InChI=1S/C67H79N17O10S5/c1-7-81(8-2)46-28-30-53(77-79-66-72-59(83-32-16-12-17-33-83)57(96-66)40-51(42(5)85)61(87)68-44-22-20-26-49(36-44)98(89,90)91)55(38-46)70-63-74-64(76-65(75-63)95-48-24-14-11-15-25-48)71-56-39-47(82(9-3)10-4)29-31-54(56)78-80-67-73-60(84-34-18-13-19-35-84)58(97-67)41-52(43(6)86)62(88)69-45-23-21-27-50(37-45)99(92,93)94/h20-23,26-31,36-41,48H,7-19,24-25,32-35H2,1-6H3,(H,68,87)(H,69,88)(H,89,90,91)(H,92,93,94)(H2,70,71,74,75,76)/b51-40-,52-41+,79-77+,80-78-.
What are the key properties of 3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?
3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid has a molecular weight of 1442.81 g/mol, XLogP of 14.92, 28 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E)-2-[[2-[[2-[[4-cyclohexylsulfanyl-6-[5-(diethylamino)-2-[[5-[(Z)-3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 118490051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).