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

C16H21ClN2O3S — CID 69422563

IUPAC3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride
SMILESCC[n+]1nc(C)sc1C=Cc1cc(OC)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C16H21N2O3S.ClH/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;1H/q+1;/p-1
InChIKeyXADTYAUHBKSNOK-UHFFFAOYSA-M
MW356.88 g/mol
LogP-0.04
Rot. Bonds6

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

3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride (PubChem CID 69422563) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride.

Molecular Properties

Compound Name3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride
PubChem CID69422563
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC Name3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride
SMILESCC[n+]1nc(C)sc1C=Cc1cc(OC)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C16H21N2O3S.ClH/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;1H/q+1;/p-1
InChIKeyXADTYAUHBKSNOK-UHFFFAOYSA-M
XLogP-0.04
TPSA44.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 5-0.04
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 chloride?
The IUPAC name of 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride (CID 69422563) is 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride.
What is the SMILES notation for 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride?
The canonical SMILES for 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride is CC[n+]1nc(C)sc1C=Cc1cc(OC)cc(OC)c1OC.[Cl-].
What is the InChIKey of 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride?
The InChIKey is XADTYAUHBKSNOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N2O3S.ClH/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;1H/q+1;/p-1.
What are the key properties of 3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride?
3-ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride has a molecular weight of 356.88 g/mol, XLogP of -0.04, 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 chloride is sourced from PubChem (CID 69422563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).