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

C15H19BrN2O2S — CID 69421902

IUPAC2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide
SMILESCC[n+]1nc(C)sc1/C=C/c1c(OC)cccc1OC.[Br-]
InChIInChI=1S/C15H19N2O2S.BrH/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;1H/q+1;/p-1/b10-9+;
InChIKeyHOQRYARMAUTTFA-RRABGKBLSA-M
MW371.30 g/mol
LogP-0.05
Rot. Bonds5

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

2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide (PubChem CID 69421902) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide.

Molecular Properties

Compound Name2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide
PubChem CID69421902
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide
SMILESCC[n+]1nc(C)sc1/C=C/c1c(OC)cccc1OC.[Br-]
InChIInChI=1S/C15H19N2O2S.BrH/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;1H/q+1;/p-1/b10-9+;
InChIKeyHOQRYARMAUTTFA-RRABGKBLSA-M
XLogP-0.05
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 5-0.05
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-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide?
The IUPAC name of 2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide (CID 69421902) is 2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide.
What is the SMILES notation for 2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide?
The canonical SMILES for 2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide is CC[n+]1nc(C)sc1/C=C/c1c(OC)cccc1OC.[Br-].
What is the InChIKey of 2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide?
The InChIKey is HOQRYARMAUTTFA-RRABGKBLSA-M. The full InChI is InChI=1S/C15H19N2O2S.BrH/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;1H/q+1;/p-1/b10-9+;.
What are the key properties of 2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide?
2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide has a molecular weight of 371.30 g/mol, XLogP of -0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide is sourced from PubChem (CID 69421902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).