ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate

C15H18N2O3S — CID 60600653

IUPACethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nccn1-c1ccc(OC)cc1
InChIInChI=1S/C15H18N2O3S/c1-4-20-14(18)11(2)21-15-16-9-10-17(15)12-5-7-13(19-3)8-6-12/h5-11H,4H2,1-3H3
InChIKeyCWZRMMLYCBJNBB-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.92
Rot. Bonds6

About ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate

ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate (PubChem CID 60600653) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate
PubChem CID60600653
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1nccn1-c1ccc(OC)cc1
InChIInChI=1S/C15H18N2O3S/c1-4-20-14(18)11(2)21-15-16-9-10-17(15)12-5-7-13(19-3)8-6-12/h5-11H,4H2,1-3H3
InChIKeyCWZRMMLYCBJNBB-UHFFFAOYSA-N
XLogP2.92
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-methylpropanamide
CID 37286849
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-ynylpropanamide
CID 134038367
(2R)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 40675400
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 46812280
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46687931
(2R)-N-(4-acetylphenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40506992
N-cyclohexyl-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-methylpropanamide
CID 46625428
N-(5-chloro-2-methylphenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 55423839
(2S)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 27959873
(2S)-N-(cyclohexylcarbamoyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40730777
(2R)-N-(3-fluorophenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40675396
N-(2,4-difluorophenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46625433

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate (CID 60600653) is ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate is CCOC(=O)C(C)Sc1nccn1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate?
The InChIKey is CWZRMMLYCBJNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-20-14(18)11(2)21-15-16-9-10-17(15)12-5-7-13(19-3)8-6-12/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate?
ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate has a molecular weight of 306.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanoate is sourced from PubChem (CID 60600653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).