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

C14H17BrN2O2S — CID 69421911

IUPAC3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide
SMILESCC[n+]1nc(C)sc1C=Cc1cc(O)cc(OC)c1.[Br-]
InChIInChI=1S/C14H16N2O2S.BrH/c1-4-16-14(19-10(2)15-16)6-5-11-7-12(17)9-13(8-11)18-3;/h5-9H,4H2,1-3H3;1H
InChIKeyQCSBWYHPFJKIIY-UHFFFAOYSA-N
MW357.27 g/mol
LogP-0.35
Rot. Bonds4

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

3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide (PubChem CID 69421911) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide.

Molecular Properties

Compound Name3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide
PubChem CID69421911
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide
SMILESCC[n+]1nc(C)sc1C=Cc1cc(O)cc(OC)c1.[Br-]
InChIInChI=1S/C14H16N2O2S.BrH/c1-4-16-14(19-10(2)15-16)6-5-11-7-12(17)9-13(8-11)18-3;/h5-9H,4H2,1-3H3;1H
InChIKeyQCSBWYHPFJKIIY-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide?
The IUPAC name of 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide (CID 69421911) is 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide.
What is the SMILES notation for 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide?
The canonical SMILES for 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide is CC[n+]1nc(C)sc1C=Cc1cc(O)cc(OC)c1.[Br-].
What is the InChIKey of 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide?
The InChIKey is QCSBWYHPFJKIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S.BrH/c1-4-16-14(19-10(2)15-16)6-5-11-7-12(17)9-13(8-11)18-3;/h5-9H,4H2,1-3H3;1H.
What are the key properties of 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide?
3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-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 3-[2-(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol bromide is sourced from PubChem (CID 69421911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).