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

C14H17BrN2O2S — CID 140519793

IUPAC4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide
SMILESCC[n+]1nc(C)sc1C=Cc1ccc(O)cc1OC.[Br-]
InChIInChI=1S/C14H16N2O2S.BrH/c1-4-16-14(19-10(2)15-16)8-6-11-5-7-12(17)9-13(11)18-3;/h5-9H,4H2,1-3H3;1H
InChIKeyYXTUYYDMNOSDTJ-UHFFFAOYSA-N
MW357.27 g/mol
LogP-0.35
Rot. Bonds4

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

4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide (PubChem CID 140519793) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide.

Molecular Properties

Compound Name4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide
PubChem CID140519793
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide
SMILESCC[n+]1nc(C)sc1C=Cc1ccc(O)cc1OC.[Br-]
InChIInChI=1S/C14H16N2O2S.BrH/c1-4-16-14(19-10(2)15-16)8-6-11-5-7-12(17)9-13(11)18-3;/h5-9H,4H2,1-3H3;1H
InChIKeyYXTUYYDMNOSDTJ-UHFFFAOYSA-N
XLogP-0.35
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol
CID 69423081
3-ethyl-5-methyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium tetrafluoroborate
CID 87828969
5-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol tetrafluoroborate
CID 140519762
2-[2-(5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]benzene-1,4-diol bromide
CID 140519769
5-methyl-3-prop-2-enyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-3-ium
CID 87828617
4-[(E)-2-[2,6-bis(trideuteriomethoxy)phenyl]ethenyl]-3-methoxyphenol
CID 169439024
3-(4-hydroxy-2-methoxyphenyl)prop-2-enenitrile
CID 169483334
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-3-prop-2-enyl-1,3,4-thiadiazol-3-ium tetrafluoroborate
CID 87829766
(E)-1-(3,5-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 172559232
1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 139808066
3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one
CID 67189208

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide?
The IUPAC name of 4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide (CID 140519793) is 4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide.
What is the SMILES notation for 4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide?
The canonical SMILES for 4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide is CC[n+]1nc(C)sc1C=Cc1ccc(O)cc1OC.[Br-].
What is the InChIKey of 4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide?
The InChIKey is YXTUYYDMNOSDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S.BrH/c1-4-16-14(19-10(2)15-16)8-6-11-5-7-12(17)9-13(11)18-3;/h5-9H,4H2,1-3H3;1H.
What are the key properties of 4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide?
4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide has a molecular weight of 357.27 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-3-methoxyphenol bromide is sourced from PubChem (CID 140519793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).