2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate

C16H19BF4N2O2S — CID 87829766

IUPAC2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate
SMILESC=CC[n+]1nc(C)sc1/C=C/c1ccc(OC)c(OC)c1.F[B-](F)(F)F
InChIInChI=1S/C16H19N2O2S.BF4/c1-5-10-18-16(21-12(2)17-18)9-7-13-6-8-14(19-3)15(11-13)20-4;2-1(3,4)5/h5-9,11H,1,10H2,2-4H3;/q+1;-1/b9-7+;
InChIKeyWWEIIQSRVHWJJJ-BXTVWIJMSA-N
MW390.21 g/mol
LogP4.41
Rot. Bonds6

About 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate (PubChem CID 87829766) has the molecular formula C16H19BF4N2O2S and a molecular weight of 390.21 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate
PubChem CID87829766
Molecular FormulaC16H19BF4N2O2S
Molecular Weight390.21 g/mol
Exact Mass390.12
IUPAC Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate
SMILESC=CC[n+]1nc(C)sc1/C=C/c1ccc(OC)c(OC)c1.F[B-](F)(F)F
InChIInChI=1S/C16H19N2O2S.BF4/c1-5-10-18-16(21-12(2)17-18)9-7-13-6-8-14(19-3)15(11-13)20-4;2-1(3,4)5/h5-9,11H,1,10H2,2-4H3;/q+1;-1/b9-7+;
InChIKeyWWEIIQSRVHWJJJ-BXTVWIJMSA-N
XLogP4.41
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate
CID 140519762
5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium
CID 87828617
3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate
CID 87828969
2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide
CID 69421902
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methylthiophene
CID 18738932
2-methoxy-4-[2-[4-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]-1-prop-2-enoxybenzene
CID 54438729
4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide
CID 140519793
4-ethenyl-1,2-dimethoxybenzene
CID 159733418
[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-trimethylstannane
CID 10806085
4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide
CID 126960054
5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-fluorobenzene-1,3-diol
CID 72723769
4-[(E)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]sulfanylethenyl]-1,2-dimethoxybenzene
CID 101201572

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate?
The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate (CID 87829766) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate.
What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate?
The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate is C=CC[n+]1nc(C)sc1/C=C/c1ccc(OC)c(OC)c1.F[B-](F)(F)F.
What is the InChIKey of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate?
The InChIKey is WWEIIQSRVHWJJJ-BXTVWIJMSA-N. The full InChI is InChI=1S/C16H19N2O2S.BF4/c1-5-10-18-16(21-12(2)17-18)9-7-13-6-8-14(19-3)15(11-13)20-4;2-1(3,4)5/h5-9,11H,1,10H2,2-4H3;/q+1;-1/b9-7+;.
What are the key properties of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate?
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate has a molecular weight of 390.21 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate is sourced from PubChem (CID 87829766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).