2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium

C15H19N2O2S+ — CID 69421906

IUPAC2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium
SMILESCC[n+]1nc(C)sc1C=Cc1c(OC)cccc1OC
InChIInChI=1S/C15H19N2O2S/c1-5-17-15(20-11(2)16-17)10-9-12-13(18-3)7-6-8-14(12)19-4/h6-10H,5H2,1-4H3/q+1
InChIKeyOGINXZIONRGITE-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.95
Rot. Bonds5

About 2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium

2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium (PubChem CID 69421906) has the molecular formula C15H19N2O2S+ and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium.

Molecular Properties

Compound Name2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium
PubChem CID69421906
Molecular FormulaC15H19N2O2S+
Molecular Weight291.40 g/mol
Exact Mass291.12
IUPAC Name2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium
SMILESCC[n+]1nc(C)sc1C=Cc1c(OC)cccc1OC
InChIInChI=1S/C15H19N2O2S/c1-5-17-15(20-11(2)16-17)10-9-12-13(18-3)7-6-8-14(12)19-4/h6-10H,5H2,1-4H3/q+1
InChIKeyOGINXZIONRGITE-UHFFFAOYSA-N
XLogP2.95
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium?
The IUPAC name of 2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium (CID 69421906) is 2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium.
What is the SMILES notation for 2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium?
The canonical SMILES for 2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium is CC[n+]1nc(C)sc1C=Cc1c(OC)cccc1OC.
What is the InChIKey of 2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium?
The InChIKey is OGINXZIONRGITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O2S/c1-5-17-15(20-11(2)16-17)10-9-12-13(18-3)7-6-8-14(12)19-4/h6-10H,5H2,1-4H3/q+1.
What are the key properties of 2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium?
2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium has a molecular weight of 291.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium is sourced from PubChem (CID 69421906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).