2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid

C23H19N7O9S2 — CID 158512774

IUPAC2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCC(O)=C(/N=N/c1ccc(/N=N/c2ccc(SOOO)cc2)cc1S(=O)(=O)O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C23H19N7O9S2/c1-12(31)21(22(32)24-14-4-8-17-19(10-14)26-23(33)25-17)30-29-18-9-5-15(11-20(18)41(35,36)37)28-27-13-2-6-16(7-3-13)40-39-38-34/h2-11,31,34H,1H3,(H,24,32)(H2,25,26,33)(H,35,36,37)/b21-12?,28-27+,30-29+
InChIKeyLXERBGQDRYMQSA-FXFYWTIMSA-N
MW601.58 g/mol
LogP5.46
Rot. Bonds10

About 2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid

2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 158512774) has the molecular formula C23H19N7O9S2 and a molecular weight of 601.58 g/mol. Its IUPAC name is 2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid
PubChem CID158512774
Molecular FormulaC23H19N7O9S2
Molecular Weight601.58 g/mol
Exact Mass601.07
IUPAC Name2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCC(O)=C(/N=N/c1ccc(/N=N/c2ccc(SOOO)cc2)cc1S(=O)(=O)O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C23H19N7O9S2/c1-12(31)21(22(32)24-14-4-8-17-19(10-14)26-23(33)25-17)30-29-18-9-5-15(11-20(18)41(35,36)37)28-27-13-2-6-16(7-3-13)40-39-38-34/h2-11,31,34H,1H3,(H,24,32)(H2,25,26,33)(H,35,36,37)/b21-12?,28-27+,30-29+
InChIKeyLXERBGQDRYMQSA-FXFYWTIMSA-N
XLogP5.46
TPSA240.48 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 55.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid (CID 158512774) is 2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid is CC(O)=C(/N=N/c1ccc(/N=N/c2ccc(SOOO)cc2)cc1S(=O)(=O)O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is LXERBGQDRYMQSA-FXFYWTIMSA-N. The full InChI is InChI=1S/C23H19N7O9S2/c1-12(31)21(22(32)24-14-4-8-17-19(10-14)26-23(33)25-17)30-29-18-9-5-15(11-20(18)41(35,36)37)28-27-13-2-6-16(7-3-13)40-39-38-34/h2-11,31,34H,1H3,(H,24,32)(H2,25,26,33)(H,35,36,37)/b21-12?,28-27+,30-29+.
What are the key properties of 2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?
2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 601.58 g/mol, XLogP of 5.46, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]but-2-en-2-yl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 158512774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).