3-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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

C68H75N17O10S5 — CID 90226478

IUPAC3-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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(SCc3ccccc3)n2)c1
InChIInChI=1S/C68H75N17O10S5/c1-7-82(8-2)48-28-30-54(78-80-67-73-60(84-32-16-12-17-33-84)58(97-67)40-52(43(5)86)62(88)69-46-24-20-26-50(36-46)99(90,91)92)56(38-48)71-64-75-65(77-66(76-64)96-42-45-22-14-11-15-23-45)72-57-39-49(83(9-3)10-4)29-31-55(57)79-81-68-74-61(85-34-18-13-19-35-85)59(98-68)41-53(44(6)87)63(89)70-47-25-21-27-51(37-47)100(93,94)95/h11,14-15,20-31,36-41H,7-10,12-13,16-19,32-35,42H2,1-6H3,(H,69,88)(H,70,89)(H,90,91,92)(H,93,94,95)(H2,71,72,75,76,77)/b52-40-,53-41+,80-78-,81-79+
InChIKeyJJJPNCKXVPMYTD-LRWQNSRVSA-N
MW1450.79 g/mol
LogP14.78
Rot. Bonds29

About 3-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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 90226478) has the molecular formula C68H75N17O10S5 and a molecular weight of 1450.79 g/mol. Its IUPAC name is 3-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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 CID90226478
Molecular FormulaC68H75N17O10S5
Molecular Weight1450.79 g/mol
Exact Mass1449.45
IUPAC Name3-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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(SCc3ccccc3)n2)c1
InChIInChI=1S/C68H75N17O10S5/c1-7-82(8-2)48-28-30-54(78-80-67-73-60(84-32-16-12-17-33-84)58(97-67)40-52(43(5)86)62(88)69-46-24-20-26-50(36-46)99(90,91)92)56(38-48)71-64-75-65(77-66(76-64)96-42-45-22-14-11-15-23-45)72-57-39-49(83(9-3)10-4)29-31-55(57)79-81-68-74-61(85-34-18-13-19-35-85)59(98-68)41-53(44(6)87)63(89)70-47-25-21-27-51(37-47)100(93,94)95/h11,14-15,20-31,36-41H,7-10,12-13,16-19,32-35,42H2,1-6H3,(H,69,88)(H,70,89)(H,90,91,92)(H,93,94,95)(H2,71,72,75,76,77)/b52-40-,53-41+,80-78-,81-79+
InChIKeyJJJPNCKXVPMYTD-LRWQNSRVSA-N
XLogP14.78
TPSA351.99 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001450.79
LogP ≤ 514.78
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-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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 90226478) is 3-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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(SCc3ccccc3)n2)c1.
What is the InChIKey of 3-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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 JJJPNCKXVPMYTD-LRWQNSRVSA-N. The full InChI is InChI=1S/C68H75N17O10S5/c1-7-82(8-2)48-28-30-54(78-80-67-73-60(84-32-16-12-17-33-84)58(97-67)40-52(43(5)86)62(88)69-46-24-20-26-50(36-46)99(90,91)92)56(38-48)71-64-75-65(77-66(76-64)96-42-45-22-14-11-15-23-45)72-57-39-49(83(9-3)10-4)29-31-55(57)79-81-68-74-61(85-34-18-13-19-35-85)59(98-68)41-53(44(6)87)63(89)70-47-25-21-27-51(37-47)100(93,94)95/h11,14-15,20-31,36-41H,7-10,12-13,16-19,32-35,42H2,1-6H3,(H,69,88)(H,70,89)(H,90,91,92)(H,93,94,95)(H2,71,72,75,76,77)/b52-40-,53-41+,80-78-,81-79+.
What are the key properties of 3-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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 1450.79 g/mol, XLogP of 14.78, 29 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2Z)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-2-[[5-[(E)-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 90226478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).