2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate

C23H20N4O3S — CID 135632197

IUPAC2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
SMILESO=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)N/N=C/c1ccc(O)cc1[O-]
InChIInChI=1S/C23H20N4O3S/c28-18-11-10-17(21(29)12-18)13-24-26-22(30)15-31-23-25-19-8-4-5-9-20(19)27(23)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H3,24,26,28,29,30)
InChIKeyXSEWUMHFCSJWGY-UHFFFAOYSA-N
MW432.51 g/mol
LogP2.53
Rot. Bonds7

About 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate

2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate (PubChem CID 135632197) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate.

Molecular Properties

Compound Name2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
PubChem CID135632197
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
SMILESO=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)N/N=C/c1ccc(O)cc1[O-]
InChIInChI=1S/C23H20N4O3S/c28-18-11-10-17(21(29)12-18)13-24-26-22(30)15-31-23-25-19-8-4-5-9-20(19)27(23)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H3,24,26,28,29,30)
InChIKeyXSEWUMHFCSJWGY-UHFFFAOYSA-N
XLogP2.53
TPSA104.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 44659179
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 3969279
2-[N-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 1389752
2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135632126
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 5036299
2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135615167
2-bromo-4-[(E)-[[2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 44661137
2-ethoxy-6-[[[2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3644755
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 135609448
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 5234700
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-iodophenyl)methylideneamino]acetamide
CID 1202097

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate?
The IUPAC name of 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate (CID 135632197) is 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate.
What is the SMILES notation for 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate?
The canonical SMILES for 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate is O=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)N/N=C/c1ccc(O)cc1[O-].
What is the InChIKey of 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate?
The InChIKey is XSEWUMHFCSJWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c28-18-11-10-17(21(29)12-18)13-24-26-22(30)15-31-23-25-19-8-4-5-9-20(19)27(23)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H3,24,26,28,29,30).
What are the key properties of 2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate?
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate has a molecular weight of 432.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 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]-5-hydroxyphenolate is sourced from PubChem (CID 135632197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).