2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide

C22H20N3O2S+ — CID 3969279

IUPAC2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
SMILESO=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)Nc1ccccc1O
InChIInChI=1S/C22H19N3O2S/c26-20-13-7-5-11-18(20)23-21(27)15-28-22-24-17-10-4-6-12-19(17)25(22)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H2,23,26,27)/p+1
InChIKeyOYLQROJOCYDJBT-UHFFFAOYSA-O
MW390.49 g/mol
LogP3.94
Rot. Bonds6

About 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide (PubChem CID 3969279) has the molecular formula C22H20N3O2S+ and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
PubChem CID3969279
Molecular FormulaC22H20N3O2S+
Molecular Weight390.49 g/mol
Exact Mass390.13
IUPAC Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
SMILESO=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)Nc1ccccc1O
InChIInChI=1S/C22H19N3O2S/c26-20-13-7-5-11-18(20)23-21(27)15-28-22-24-17-10-4-6-12-19(17)25(22)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H2,23,26,27)/p+1
InChIKeyOYLQROJOCYDJBT-UHFFFAOYSA-O
XLogP3.94
TPSA69.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 5036299
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 5234700
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4560480
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4541223
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4563019
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3285570
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
CID 135632197
2-[N-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 1389752
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4520818
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 44659179
N-(2-hydroxyphenyl)-2-phenylsulfanylacetamide
CID 893908
N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3544867

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide (CID 3969279) is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide is O=C(CSc1[nH]c2ccccc2[n+]1Cc1ccccc1)Nc1ccccc1O.
What is the InChIKey of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
The InChIKey is OYLQROJOCYDJBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N3O2S/c26-20-13-7-5-11-18(20)23-21(27)15-28-22-24-17-10-4-6-12-19(17)25(22)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H2,23,26,27)/p+1.
What are the key properties of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide?
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide has a molecular weight of 390.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide is sourced from PubChem (CID 3969279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).