(1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate

C20H20N2O2S — CID 78858486

IUPAC(1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate
SMILESCSc1ccc(C)c(C(=O)OCc2nccn2Cc2ccccc2)c1
InChIInChI=1S/C20H20N2O2S/c1-15-8-9-17(25-2)12-18(15)20(23)24-14-19-21-10-11-22(19)13-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3
InChIKeyLPFBEDVVACDASZ-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.32
Rot. Bonds6

About (1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate

(1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate (PubChem CID 78858486) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name(1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate
PubChem CID78858486
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name(1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate
SMILESCSc1ccc(C)c(C(=O)OCc2nccn2Cc2ccccc2)c1
InChIInChI=1S/C20H20N2O2S/c1-15-8-9-17(25-2)12-18(15)20(23)24-14-19-21-10-11-22(19)13-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3
InChIKeyLPFBEDVVACDASZ-UHFFFAOYSA-N
XLogP4.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzylimidazol-2-yl)methyl 3-(4-ethylphenyl)propanoate
CID 78858610
(1-benzylimidazol-2-yl)methyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
CID 95343836
trans-(1-benzylimidazol-2-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 95608797
4-[(1-benzylimidazol-2-yl)methoxy]benzamide
CID 38897503
2-(1-benzylimidazol-2-yl)-N,N-dimethylacetamide
CID 54563123
N-[2-(1-benzylimidazol-2-yl)ethyl]acetamide;ethane
CID 144709422
N-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 86919898
1-[(1-benzylimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]urea
CID 71869773
N-[2-(1-benzylimidazol-2-yl)ethyl]-3,5-dimethoxy-4-methylbenzamide
CID 134039597
N-[2-(1-benzylimidazol-2-yl)ethyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 134027611
3-(1-benzylimidazol-2-yl)-2-methylpropanoic acid
CID 84704499
3-[2-(1-benzylimidazol-2-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299450

Frequently Asked Questions

What is the IUPAC name of (1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate?
The IUPAC name of (1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate (CID 78858486) is (1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate.
What is the SMILES notation for (1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate?
The canonical SMILES for (1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate is CSc1ccc(C)c(C(=O)OCc2nccn2Cc2ccccc2)c1.
What is the InChIKey of (1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate?
The InChIKey is LPFBEDVVACDASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-15-8-9-17(25-2)12-18(15)20(23)24-14-19-21-10-11-22(19)13-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3.
What are the key properties of (1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate?
(1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate has a molecular weight of 352.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylimidazol-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate is sourced from PubChem (CID 78858486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).