2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid

C32H22N6O8S2 — CID 58611282

IUPAC2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(N/C=c2\c(-c3ccccc3)c(C#N)c3nc4ccccc4n3c2=O)c(S(=O)(=O)O)cc1/N=N/c1ccc(SOOO)cc1
InChIInChI=1S/C32H22N6O8S2/c1-44-28-15-26(29(48(41,42)43)16-25(28)37-36-20-11-13-21(14-12-20)47-46-45-40)34-18-23-30(19-7-3-2-4-8-19)22(17-33)31-35-24-9-5-6-10-27(24)38(31)32(23)39/h2-16,18,34,40H,1H3,(H,41,42,43)/b23-18+,37-36+
InChIKeyODGKKPIFJYIREG-ZDADJSKPSA-N
MW682.70 g/mol
LogP6.05
Rot. Bonds10

About 2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid

2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 58611282) has the molecular formula C32H22N6O8S2 and a molecular weight of 682.70 g/mol. Its IUPAC name is 2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid
PubChem CID58611282
Molecular FormulaC32H22N6O8S2
Molecular Weight682.70 g/mol
Exact Mass682.09
IUPAC Name2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(N/C=c2\c(-c3ccccc3)c(C#N)c3nc4ccccc4n3c2=O)c(S(=O)(=O)O)cc1/N=N/c1ccc(SOOO)cc1
InChIInChI=1S/C32H22N6O8S2/c1-44-28-15-26(29(48(41,42)43)16-25(28)37-36-20-11-13-21(14-12-20)47-46-45-40)34-18-23-30(19-7-3-2-4-8-19)22(17-33)31-35-24-9-5-6-10-27(24)38(31)32(23)39/h2-16,18,34,40H,1H3,(H,41,42,43)/b23-18+,37-36+
InChIKeyODGKKPIFJYIREG-ZDADJSKPSA-N
XLogP6.05
TPSA197.20 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid with MolForge

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Related Compounds

2-[(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid
CID 136608079
(2E)-2-(hydroxymethylidene)-1-oxo-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135496360
3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid
CID 157423861
2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid
CID 158167253
(2E)-1-oxo-3-phenyl-2-[[4-(trifluoromethyl)anilino]methylidene]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 110273484
2-[(2-hydroxy-5-methylanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1082020
(2Z)-2-[[(5-bromo-2,1,3-benzothiadiazol-6-yl)amino]methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 56690443
(2E)-2-[(3-methoxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 22695945
2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid
CID 158756582
2-[[2-benzamido-4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 135973310
2-[(5-chloro-2-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1113010
(2E)-2-[(4-hydroxyanilino)methylidene]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
CID 171979540

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid (CID 58611282) is 2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid is COc1cc(N/C=c2\c(-c3ccccc3)c(C#N)c3nc4ccccc4n3c2=O)c(S(=O)(=O)O)cc1/N=N/c1ccc(SOOO)cc1.
What is the InChIKey of 2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is ODGKKPIFJYIREG-ZDADJSKPSA-N. The full InChI is InChI=1S/C32H22N6O8S2/c1-44-28-15-26(29(48(41,42)43)16-25(28)37-36-20-11-13-21(14-12-20)47-46-45-40)34-18-23-30(19-7-3-2-4-8-19)22(17-33)31-35-24-9-5-6-10-27(24)38(31)32(23)39/h2-16,18,34,40H,1H3,(H,41,42,43)/b23-18+,37-36+.
What are the key properties of 2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid?
2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 682.70 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-(4-cyano-1-oxo-3-phenylpyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-4-methoxy-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 58611282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).