ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate

C13H14N2O2S — CID 22224839

IUPACethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2ccnc2SC)c1
InChIInChI=1S/C13H14N2O2S/c1-3-17-12(16)10-5-4-6-11(9-10)15-8-7-14-13(15)18-2/h4-9H,3H2,1-2H3
InChIKeyDOMASSRNCAIGBA-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.77
Rot. Bonds4

About ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate

ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate (PubChem CID 22224839) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
PubChem CID22224839
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Nameethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2ccnc2SC)c1
InChIInChI=1S/C13H14N2O2S/c1-3-17-12(16)10-5-4-6-11(9-10)15-8-7-14-13(15)18-2/h4-9H,3H2,1-2H3
InChIKeyDOMASSRNCAIGBA-UHFFFAOYSA-N
XLogP2.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
N-(2-hydroxyethyl)-N-methyl-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 110895206
3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 47045716
N-[2-[(4-hydroxybenzoyl)amino]ethyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55868220
N-(1-hydroxypentan-3-yl)-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 109479308
N-[4-[(2-methoxyacetyl)amino]phenyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55774767
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 55773756
N-[(3-methoxyphenyl)methyl]-N-methyl-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55770624
N-methyl-3-(2-methylsulfanylimidazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 55773686
N-(6-methoxy-3-pyridinyl)-N-methyl-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 48735281
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 46492104
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55774580

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate?
The IUPAC name of ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate (CID 22224839) is ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate?
The canonical SMILES for ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate is CCOC(=O)c1cccc(-n2ccnc2SC)c1.
What is the InChIKey of ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate?
The InChIKey is DOMASSRNCAIGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-3-17-12(16)10-5-4-6-11(9-10)15-8-7-14-13(15)18-2/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate?
ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate has a molecular weight of 262.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylsulfanylimidazol-1-yl)benzoate is sourced from PubChem (CID 22224839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).