3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate

C16H21BF4N2O3S — CID 87828969

IUPAC3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate
SMILESCC[n+]1nc(C)sc1/C=C/c1ccc(OC)c(OC)c1OC.F[B-](F)(F)F
InChIInChI=1S/C16H21N2O3S.BF4/c1-6-18-14(22-11(2)17-18)10-8-12-7-9-13(19-3)16(21-5)15(12)20-4;2-1(3,4)5/h7-10H,6H2,1-5H3;/q+1;-1/b10-8+;
InChIKeyLNFKKSMHUDZQTG-VRTOBVRTSA-N
MW408.23 g/mol
LogP4.26
Rot. Bonds6

About 3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate

3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate (PubChem CID 87828969) has the molecular formula C16H21BF4N2O3S and a molecular weight of 408.23 g/mol. Its IUPAC name is 3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate
PubChem CID87828969
Molecular FormulaC16H21BF4N2O3S
Molecular Weight408.23 g/mol
Exact Mass408.13
IUPAC Name3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate
SMILESCC[n+]1nc(C)sc1/C=C/c1ccc(OC)c(OC)c1OC.F[B-](F)(F)F
InChIInChI=1S/C16H21N2O3S.BF4/c1-6-18-14(22-11(2)17-18)10-8-12-7-9-13(19-3)16(21-5)15(12)20-4;2-1(3,4)5/h7-10H,6H2,1-5H3;/q+1;-1/b10-8+;
InChIKeyLNFKKSMHUDZQTG-VRTOBVRTSA-N
XLogP4.26
TPSA44.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate?
The IUPAC name of 3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate (CID 87828969) is 3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate.
What is the SMILES notation for 3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate?
The canonical SMILES for 3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate is CC[n+]1nc(C)sc1/C=C/c1ccc(OC)c(OC)c1OC.F[B-](F)(F)F.
What is the InChIKey of 3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate?
The InChIKey is LNFKKSMHUDZQTG-VRTOBVRTSA-N. The full InChI is InChI=1S/C16H21N2O3S.BF4/c1-6-18-14(22-11(2)17-18)10-8-12-7-9-13(19-3)16(21-5)15(12)20-4;2-1(3,4)5/h7-10H,6H2,1-5H3;/q+1;-1/b10-8+;.
What are the key properties of 3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate?
3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate has a molecular weight of 408.23 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate is sourced from PubChem (CID 87828969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).