3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium

C13H14NS+ — CID 59693491

IUPAC3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium
SMILESCc1csc(C=Cc2ccccc2)[n+]1C
InChIInChI=1S/C13H14NS/c1-11-10-15-13(14(11)2)9-8-12-6-4-3-5-7-12/h3-10H,1-2H3/q+1
InChIKeyCVYYYOVJJNXDBJ-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.05
Rot. Bonds2

About 3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium

3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium (PubChem CID 59693491) has the molecular formula C13H14NS+ and a molecular weight of 216.33 g/mol. Its IUPAC name is 3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium
PubChem CID59693491
Molecular FormulaC13H14NS+
Molecular Weight216.33 g/mol
Exact Mass216.08
IUPAC Name3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium
SMILESCc1csc(C=Cc2ccccc2)[n+]1C
InChIInChI=1S/C13H14NS/c1-11-10-15-13(14(11)2)9-8-12-6-4-3-5-7-12/h3-10H,1-2H3/q+1
InChIKeyCVYYYOVJJNXDBJ-UHFFFAOYSA-N
XLogP3.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 86217737
4-[(E)-2-(3-methyl-4-phenyl-1,3-thiazol-3-ium-2-yl)ethenyl]benzene-1,2-diol
CID 58130886
CID 70569152
CID 70569152
CID 70567885
CID 70567885
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
3-methyl-7-(2-phenylethenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-4-ium
CID 54493427
N,N-dimethylmethanamine;stilbene
CID 174368184
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
disodium;hydride;(E)-stilbene
CID 173089328
hydride;rubidium(1+);stilbene
CID 173437843

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium?
The IUPAC name of 3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium (CID 59693491) is 3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium.
What is the SMILES notation for 3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium?
The canonical SMILES for 3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium is Cc1csc(C=Cc2ccccc2)[n+]1C.
What is the InChIKey of 3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium?
The InChIKey is CVYYYOVJJNXDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NS/c1-11-10-15-13(14(11)2)9-8-12-6-4-3-5-7-12/h3-10H,1-2H3/q+1.
What are the key properties of 3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium?
3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium has a molecular weight of 216.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-(2-phenylethenyl)-1,3-thiazol-3-ium is sourced from PubChem (CID 59693491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).