2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate

C24H22N4O3S — CID 44659179

IUPAC2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
SMILESCOc1cccc(/C=N/NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2)c1[O-]
InChIInChI=1S/C24H22N4O3S/c1-31-21-13-7-10-18(23(21)30)14-25-27-22(29)16-32-24-26-19-11-5-6-12-20(19)28(24)15-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H2,25,27,29,30)
InChIKeyXXIZYVZVSRTVNG-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.83
Rot. Bonds8

About 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate

2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate (PubChem CID 44659179) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate.

Molecular Properties

Compound Name2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
PubChem CID44659179
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
SMILESCOc1cccc(/C=N/NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2)c1[O-]
InChIInChI=1S/C24H22N4O3S/c1-31-21-13-7-10-18(23(21)30)14-25-27-22(29)16-32-24-26-19-11-5-6-12-20(19)28(24)15-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H2,25,27,29,30)
InChIKeyXXIZYVZVSRTVNG-UHFFFAOYSA-N
XLogP2.83
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-6-[[[2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3644755
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
CID 135632197
2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 44661137
4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate
CID 1385625
2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135615167
2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135889736
2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135632126
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1365966
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 5234700
2-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 53367544
2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 46924384
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6865063

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate?
The IUPAC name of 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate (CID 44659179) is 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate.
What is the SMILES notation for 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate?
The canonical SMILES for 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate is COc1cccc(/C=N/NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2)c1[O-].
What is the InChIKey of 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate?
The InChIKey is XXIZYVZVSRTVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-31-21-13-7-10-18(23(21)30)14-25-27-22(29)16-32-24-26-19-11-5-6-12-20(19)28(24)15-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H2,25,27,29,30).
What are the key properties of 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate?
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate has a molecular weight of 446.53 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate is sourced from PubChem (CID 44659179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).