2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile

C20H15F2N3O3S — CID 6055178

IUPAC2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile
SMILESCOc1ccc(/C=C2\N=C(SCC#N)N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C20H15F2N3O3S/c1-27-15-6-2-13(3-7-15)12-17-18(26)25(20(24-17)29-11-10-23)14-4-8-16(9-5-14)28-19(21)22/h2-9,12,19H,11H2,1H3/b17-12-
InChIKeyKQAYBIVJHSRIEY-ATVHPVEESA-N
MW415.42 g/mol
LogP4.30
Rot. Bonds6

About 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile

2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile (PubChem CID 6055178) has the molecular formula C20H15F2N3O3S and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile
PubChem CID6055178
Molecular FormulaC20H15F2N3O3S
Molecular Weight415.42 g/mol
Exact Mass415.08
IUPAC Name2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile
SMILESCOc1ccc(/C=C2\N=C(SCC#N)N(c3ccc(OC(F)F)cc3)C2=O)cc1
InChIInChI=1S/C20H15F2N3O3S/c1-27-15-6-2-13(3-7-15)12-17-18(26)25(20(24-17)29-11-10-23)14-4-8-16(9-5-14)28-19(21)22/h2-9,12,19H,11H2,1H3/b17-12-
InChIKeyKQAYBIVJHSRIEY-ATVHPVEESA-N
XLogP4.30
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile (CID 6055178) is 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile is COc1ccc(/C=C2\N=C(SCC#N)N(c3ccc(OC(F)F)cc3)C2=O)cc1.
What is the InChIKey of 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile?
The InChIKey is KQAYBIVJHSRIEY-ATVHPVEESA-N. The full InChI is InChI=1S/C20H15F2N3O3S/c1-27-15-6-2-13(3-7-15)12-17-18(26)25(20(24-17)29-11-10-23)14-4-8-16(9-5-14)28-19(21)22/h2-9,12,19H,11H2,1H3/b17-12-.
What are the key properties of 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile?
2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile has a molecular weight of 415.42 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 6055178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).