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

C14H17BF4N2O2S — CID 140519762

IUPAC5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate
SMILESCC[n+]1nc(C)sc1C=Cc1ccc(OC)c(O)c1.F[B-](F)(F)F
InChIInChI=1S/C14H16N2O2S.BF4/c1-4-16-14(19-10(2)15-16)8-6-11-5-7-13(18-3)12(17)9-11;2-1(3,4)5/h5-9H,4H2,1-3H3;/q;-1/p+1
InChIKeyPMKNEPZKSYVUKV-UHFFFAOYSA-O
MW364.17 g/mol
LogP3.94
Rot. Bonds4

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

5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate (PubChem CID 140519762) has the molecular formula C14H17BF4N2O2S and a molecular weight of 364.17 g/mol. Its IUPAC name is 5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate.

Molecular Properties

Compound Name5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate
PubChem CID140519762
Molecular FormulaC14H17BF4N2O2S
Molecular Weight364.17 g/mol
Exact Mass364.10
IUPAC Name5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate
SMILESCC[n+]1nc(C)sc1C=Cc1ccc(OC)c(O)c1.F[B-](F)(F)F
InChIInChI=1S/C14H16N2O2S.BF4/c1-4-16-14(19-10(2)15-16)8-6-11-5-7-13(18-3)12(17)9-11;2-1(3,4)5/h5-9H,4H2,1-3H3;/q;-1/p+1
InChIKeyPMKNEPZKSYVUKV-UHFFFAOYSA-O
XLogP3.94
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate
CID 87829766
3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate
CID 87828969
4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide
CID 140519793
2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide
CID 69421902
3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol
CID 69423081
5-but-1-enyl-2-methoxyphenol
CID 154188368
2-methoxy-5-(2-pyridin-4-ylethenyl)phenol
CID 54474523
2-methoxy-5-[(Z)-2-phenylethenyl]phenol
CID 6473980
5-(3-hydroxyprop-1-enyl)-2-methoxyphenol
CID 79334673
5-(3-chloroprop-1-enyl)-2-methoxyphenol
CID 169477190
2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate
CID 139071802
2-methoxy-5-[(E)-2-naphthalen-2-ylethenyl]phenol
CID 11231216

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate?
The IUPAC name of 5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate (CID 140519762) is 5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate.
What is the SMILES notation for 5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate?
The canonical SMILES for 5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate is CC[n+]1nc(C)sc1C=Cc1ccc(OC)c(O)c1.F[B-](F)(F)F.
What is the InChIKey of 5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate?
The InChIKey is PMKNEPZKSYVUKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N2O2S.BF4/c1-4-16-14(19-10(2)15-16)8-6-11-5-7-13(18-3)12(17)9-11;2-1(3,4)5/h5-9H,4H2,1-3H3;/q;-1/p+1.
What are the key properties of 5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate?
5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate has a molecular weight of 364.17 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate is sourced from PubChem (CID 140519762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).