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

C17H21N2O3S+ — CID 87828617

IUPAC5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium
SMILESC=CC[n+]1nc(C)sc1/C=C/c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C17H21N2O3S/c1-6-11-19-15(23-12(2)18-19)10-8-13-7-9-14(20-3)17(22-5)16(13)21-4/h6-10H,1,11H2,2-5H3/q+1/b10-8+
InChIKeyRFUQMAYCLXPMER-CSKARUKUSA-N
MW333.43 g/mol
LogP3.12
Rot. Bonds7

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

5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium (PubChem CID 87828617) has the molecular formula C17H21N2O3S+ and a molecular weight of 333.43 g/mol. Its IUPAC name is 5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium.

Molecular Properties

Compound Name5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium
PubChem CID87828617
Molecular FormulaC17H21N2O3S+
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium
SMILESC=CC[n+]1nc(C)sc1/C=C/c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C17H21N2O3S/c1-6-11-19-15(23-12(2)18-19)10-8-13-7-9-14(20-3)17(22-5)16(13)21-4/h6-10H,1,11H2,2-5H3/q+1/b10-8+
InChIKeyRFUQMAYCLXPMER-CSKARUKUSA-N
XLogP3.12
TPSA44.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide
CID 69421902
2-[2-(2,6-Dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium bromide
CID 69421905
2-[2-(2,6-Dimethoxyphenyl)ethenyl]-3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium
CID 69421906
3-[(E)-2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide
CID 69421908
3-[2-(3-Ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide
CID 69421911
3-[2-(3-Ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 69421912
3-methoxy-5-[(E)-2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide
CID 69421935
3-Methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol bromide
CID 69421937
3-Methoxy-5-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]phenol
CID 69421938
3-ethyl-5-methyl-2-[(E)-2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride
CID 69422561
3-Ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium chloride
CID 69422563
3-Ethyl-5-methyl-2-[2-(2,3,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium
CID 69422564

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium?
The IUPAC name of 5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium (CID 87828617) is 5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium.
What is the SMILES notation for 5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium?
The canonical SMILES for 5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium is C=CC[n+]1nc(C)sc1/C=C/c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium?
The InChIKey is RFUQMAYCLXPMER-CSKARUKUSA-N. The full InChI is InChI=1S/C17H21N2O3S/c1-6-11-19-15(23-12(2)18-19)10-8-13-7-9-14(20-3)17(22-5)16(13)21-4/h6-10H,1,11H2,2-5H3/q+1/b10-8+.
What are the key properties of 5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium?
5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium has a molecular weight of 333.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium is sourced from PubChem (CID 87828617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).