methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate

C18H22Cl2N2O2S — CID 22131008

IUPACmethyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate
SMILESCCn1c(CCC(=O)OC)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H22Cl2N2O2S/c1-5-22-15(6-7-16(23)24-4)21-17(11(2)3)18(22)25-14-9-12(19)8-13(20)10-14/h8-11H,5-7H2,1-4H3
InChIKeyYBOGXHSUDWXIDX-UHFFFAOYSA-N
MW401.36 g/mol
LogP5.59
Rot. Bonds7

About methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate

methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate (PubChem CID 22131008) has the molecular formula C18H22Cl2N2O2S and a molecular weight of 401.36 g/mol. Its IUPAC name is methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate
PubChem CID22131008
Molecular FormulaC18H22Cl2N2O2S
Molecular Weight401.36 g/mol
Exact Mass400.08
IUPAC Namemethyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate
SMILESCCn1c(CCC(=O)OC)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H22Cl2N2O2S/c1-5-22-15(6-7-16(23)24-4)21-17(11(2)3)18(22)25-14-9-12(19)8-13(20)10-14/h8-11H,5-7H2,1-4H3
InChIKeyYBOGXHSUDWXIDX-UHFFFAOYSA-N
XLogP5.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate (CID 22131008) is methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate is CCn1c(CCC(=O)OC)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate?
The InChIKey is YBOGXHSUDWXIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O2S/c1-5-22-15(6-7-16(23)24-4)21-17(11(2)3)18(22)25-14-9-12(19)8-13(20)10-14/h8-11H,5-7H2,1-4H3.
What are the key properties of methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate?
methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate has a molecular weight of 401.36 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoate is sourced from PubChem (CID 22131008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).