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

C14H17N2O2S+ — CID 69423081

IUPAC3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol
SMILESCC[n+]1nc(C)sc1C=Cc1cccc(O)c1OC
InChIInChI=1S/C14H16N2O2S/c1-4-16-13(19-10(2)15-16)9-8-11-6-5-7-12(17)14(11)18-3/h5-9H,4H2,1-3H3/p+1
InChIKeyGCSKBVSACAVFND-UHFFFAOYSA-O
MW277.37 g/mol
LogP2.64
Rot. Bonds4

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

3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol (PubChem CID 69423081) has the molecular formula C14H17N2O2S+ and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol.

Molecular Properties

Compound Name3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol
PubChem CID69423081
Molecular FormulaC14H17N2O2S+
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol
SMILESCC[n+]1nc(C)sc1C=Cc1cccc(O)c1OC
InChIInChI=1S/C14H16N2O2S/c1-4-16-13(19-10(2)15-16)9-8-11-6-5-7-12(17)14(11)18-3/h5-9H,4H2,1-3H3/p+1
InChIKeyGCSKBVSACAVFND-UHFFFAOYSA-O
XLogP2.64
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol
CID 136638696
5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium
CID 87828617
tetrakis(fluoro(dioxido)borane);octakis(2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol)
CID 173182793
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
(1E,6E)-1,7-bis(3-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550640
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate
CID 87829766
3-[(1E,6E)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-dienyl]-2-methoxyphenol
CID 141206189
2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 118556172
2-methoxy-3-[(Z)-1,3,4-thiadiazol-2-yliminomethyl]phenol
CID 5411396

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol?
The IUPAC name of 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol (CID 69423081) is 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol.
What is the SMILES notation for 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol?
The canonical SMILES for 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol is CC[n+]1nc(C)sc1C=Cc1cccc(O)c1OC.
What is the InChIKey of 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol?
The InChIKey is GCSKBVSACAVFND-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N2O2S/c1-4-16-13(19-10(2)15-16)9-8-11-6-5-7-12(17)14(11)18-3/h5-9H,4H2,1-3H3/p+1.
What are the key properties of 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol?
3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol has a molecular weight of 277.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol is sourced from PubChem (CID 69423081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).