2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C24H22ClN4O3S+ — CID 135615167

IUPAC2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C24H21ClN4O3S/c1-32-22-12-17(8-11-21(22)30)13-26-28-23(31)15-33-24-27-19-4-2-3-5-20(19)29(24)14-16-6-9-18(25)10-7-16/h2-13H,14-15H2,1H3,(H2,26,28,30,31)/p+1
InChIKeySGNZMSAMULWBKE-UHFFFAOYSA-O
MW481.99 g/mol
LogP4.11
Rot. Bonds8

About 2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135615167) has the molecular formula C24H22ClN4O3S+ and a molecular weight of 481.99 g/mol. Its IUPAC name is 2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135615167
Molecular FormulaC24H22ClN4O3S+
Molecular Weight481.99 g/mol
Exact Mass481.11
IUPAC Name2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C24H21ClN4O3S/c1-32-22-12-17(8-11-21(22)30)13-26-28-23(31)15-33-24-27-19-4-2-3-5-20(19)29(24)14-16-6-9-18(25)10-7-16/h2-13H,14-15H2,1H3,(H2,26,28,30,31)/p+1
InChIKeySGNZMSAMULWBKE-UHFFFAOYSA-O
XLogP4.11
TPSA90.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 54.11
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-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-[(4-chlorophenyl)methylsulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1153891
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 44659179
2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135632126
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136736882
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
CID 135632197
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]acetamide
CID 5393653
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 135609448
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 5212965
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630333
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3907728

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135615167) is 2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is SGNZMSAMULWBKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21ClN4O3S/c1-32-22-12-17(8-11-21(22)30)13-26-28-23(31)15-33-24-27-19-4-2-3-5-20(19)29(24)14-16-6-9-18(25)10-7-16/h2-13H,14-15H2,1H3,(H2,26,28,30,31)/p+1.
What are the key properties of 2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 481.99 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135615167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).