(1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate

C20H19N5O4S — CID 53295678

IUPAC(1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
SMILESCOCC[n+]1cc(/N=C(\[O-])CSc2nc(-c3ccc(OC)cc3)ccc2C#N)on1
InChIInChI=1S/C20H19N5O4S/c1-27-10-9-25-12-19(29-24-25)23-18(26)13-30-20-15(11-21)5-8-17(22-20)14-3-6-16(28-2)7-4-14/h3-8,12H,9-10,13H2,1-2H3
InChIKeyANPNKWGPXMIIEE-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.73
Rot. Bonds9

About (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate

(1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate (PubChem CID 53295678) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate.

Molecular Properties

Compound Name(1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
PubChem CID53295678
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name(1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
SMILESCOCC[n+]1cc(/N=C(\[O-])CSc2nc(-c3ccc(OC)cc3)ccc2C#N)on1
InChIInChI=1S/C20H19N5O4S/c1-27-10-9-25-12-19(29-24-25)23-18(26)13-30-20-15(11-21)5-8-17(22-20)14-3-6-16(28-2)7-4-14/h3-8,12H,9-10,13H2,1-2H3
InChIKeyANPNKWGPXMIIEE-UHFFFAOYSA-N
XLogP1.73
TPSA120.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?
The IUPAC name of (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate (CID 53295678) is (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate.
What is the SMILES notation for (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?
The canonical SMILES for (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate is COCC[n+]1cc(/N=C(\[O-])CSc2nc(-c3ccc(OC)cc3)ccc2C#N)on1.
What is the InChIKey of (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?
The InChIKey is ANPNKWGPXMIIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-27-10-9-25-12-19(29-24-25)23-18(26)13-30-20-15(11-21)5-8-17(22-20)14-3-6-16(28-2)7-4-14/h3-8,12H,9-10,13H2,1-2H3.
What are the key properties of (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?
(1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate has a molecular weight of 425.47 g/mol, XLogP of 1.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate is sourced from PubChem (CID 53295678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).