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

C16H21N2O3S+ — CID 69422564

IUPAC3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium
SMILESCC[n+]1nc(C)sc1C=Cc1cc(OC)cc(OC)c1OC
InChIInChI=1S/C16H21N2O3S/c1-6-18-15(22-11(2)17-18)8-7-12-9-13(19-3)10-14(20-4)16(12)21-5/h7-10H,6H2,1-5H3/q+1
InChIKeyBTQPQHKHSQFXLB-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.96
Rot. Bonds6

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

3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium (PubChem CID 69422564) has the molecular formula C16H21N2O3S+ and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium
PubChem CID69422564
Molecular FormulaC16H21N2O3S+
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium
SMILESCC[n+]1nc(C)sc1C=Cc1cc(OC)cc(OC)c1OC
InChIInChI=1S/C16H21N2O3S/c1-6-18-15(22-11(2)17-18)8-7-12-9-13(19-3)10-14(20-4)16(12)21-5/h7-10H,6H2,1-5H3/q+1
InChIKeyBTQPQHKHSQFXLB-UHFFFAOYSA-N
XLogP2.96
TPSA44.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium?
The IUPAC name of 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium (CID 69422564) is 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium.
What is the SMILES notation for 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium?
The canonical SMILES for 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium is CC[n+]1nc(C)sc1C=Cc1cc(OC)cc(OC)c1OC.
What is the InChIKey of 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium?
The InChIKey is BTQPQHKHSQFXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O3S/c1-6-18-15(22-11(2)17-18)8-7-12-9-13(19-3)10-14(20-4)16(12)21-5/h7-10H,6H2,1-5H3/q+1.
What are the key properties of 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium?
3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium has a molecular weight of 321.42 g/mol, XLogP of 2.96, 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-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium is sourced from PubChem (CID 69422564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).