2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide

C25H24ClN4O3S+ — CID 135889736

IUPAC2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cccc(/C=N/NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2Cl)c1O
InChIInChI=1S/C25H23ClN4O3S/c1-2-33-22-13-7-9-17(24(22)32)14-27-29-23(31)16-34-25-28-20-11-5-6-12-21(20)30(25)15-18-8-3-4-10-19(18)26/h3-14H,2,15-16H2,1H3,(H2,27,29,31,32)/p+1
InChIKeyCEKKJHOXUWOXDZ-UHFFFAOYSA-O
MW496.01 g/mol
LogP4.50
Rot. Bonds9

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

2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135889736) has the molecular formula C25H24ClN4O3S+ and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135889736
Molecular FormulaC25H24ClN4O3S+
Molecular Weight496.01 g/mol
Exact Mass495.13
IUPAC Name2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cccc(/C=N/NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2Cl)c1O
InChIInChI=1S/C25H23ClN4O3S/c1-2-33-22-13-7-9-17(24(22)32)14-27-29-23(31)16-34-25-28-20-11-5-6-12-21(20)30(25)15-18-8-3-4-10-19(18)26/h3-14H,2,15-16H2,1H3,(H2,27,29,31,32)/p+1
InChIKeyCEKKJHOXUWOXDZ-UHFFFAOYSA-O
XLogP4.50
TPSA90.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135632126
2-ethoxy-6-[[[2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3644755
4-[[[2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenolate
CID 1385625
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 44659179
2-chloro-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135578299
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300445
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 135841786
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135487270
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]dodecanamide
CID 3536495
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1365966
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 136786975
2-(2-chlorophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781377

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide (CID 135889736) is 2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide is CCOc1cccc(/C=N/NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2Cl)c1O.
What is the InChIKey of 2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is CEKKJHOXUWOXDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23ClN4O3S/c1-2-33-22-13-7-9-17(24(22)32)14-27-29-23(31)16-34-25-28-20-11-5-6-12-21(20)30(25)15-18-8-3-4-10-19(18)26/h3-14H,2,15-16H2,1H3,(H2,27,29,31,32)/p+1.
What are the key properties of 2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide?
2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 496.01 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135889736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).