methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate

C14H14N2O2S — CID 15348585

IUPACmethyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(Sc2ccccc2)n1C
InChIInChI=1S/C14H14N2O2S/c1-16-11(8-9-13(17)18-2)10-15-14(16)19-12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8+
InChIKeyHYGJILDNZAQFIE-CMDGGOBGSA-N
MW274.35 g/mol
LogP2.76
Rot. Bonds4

About methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate

methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate (PubChem CID 15348585) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate
PubChem CID15348585
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Namemethyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(Sc2ccccc2)n1C
InChIInChI=1S/C14H14N2O2S/c1-16-11(8-9-13(17)18-2)10-15-14(16)19-12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8+
InChIKeyHYGJILDNZAQFIE-CMDGGOBGSA-N
XLogP2.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate (CID 15348585) is methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate is COC(=O)/C=C/c1cnc(Sc2ccccc2)n1C.
What is the InChIKey of methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate?
The InChIKey is HYGJILDNZAQFIE-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-16-11(8-9-13(17)18-2)10-15-14(16)19-12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8+.
What are the key properties of methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate?
methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate has a molecular weight of 274.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 15348585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).