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

C19H18N6O3S — CID 53294490

IUPAC(1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
SMILESCOc1ccc(-c2ccc(C#N)c(SC/C([O-])=N/c3c[n+](N(C)C)no3)n2)cc1
InChIInChI=1S/C19H18N6O3S/c1-24(2)25-11-18(28-23-25)22-17(26)12-29-19-14(10-20)6-9-16(21-19)13-4-7-15(27-3)8-5-13/h4-9,11H,12H2,1-3H3
InChIKeyVPFKPTLLOVFYPP-UHFFFAOYSA-N
MW410.46 g/mol
LogP1.28
Rot. Bonds7

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

(1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate (PubChem CID 53294490) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate.

Molecular Properties

Compound Name(1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
PubChem CID53294490
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name(1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
SMILESCOc1ccc(-c2ccc(C#N)c(SC/C([O-])=N/c3c[n+](N(C)C)no3)n2)cc1
InChIInChI=1S/C19H18N6O3S/c1-24(2)25-11-18(28-23-25)22-17(26)12-29-19-14(10-20)6-9-16(21-19)13-4-7-15(27-3)8-5-13/h4-9,11H,12H2,1-3H3
InChIKeyVPFKPTLLOVFYPP-UHFFFAOYSA-N
XLogP1.28
TPSA114.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.28
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-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?
The IUPAC name of (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate (CID 53294490) is (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate.
What is the SMILES notation for (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?
The canonical SMILES for (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate is COc1ccc(-c2ccc(C#N)c(SC/C([O-])=N/c3c[n+](N(C)C)no3)n2)cc1.
What is the InChIKey of (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?
The InChIKey is VPFKPTLLOVFYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-24(2)25-11-18(28-23-25)22-17(26)12-29-19-14(10-20)6-9-16(21-19)13-4-7-15(27-3)8-5-13/h4-9,11H,12H2,1-3H3.
What are the key properties of (1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?
(1Z)-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate has a molecular weight of 410.46 g/mol, XLogP of 1.28, 7 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-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate is sourced from PubChem (CID 53294490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).