3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium

C14H12NS2+ — CID 5249028

IUPAC3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium
SMILESC[n+]1c(C=Cc2cccs2)sc2ccccc21
InChIInChI=1S/C14H12NS2/c1-15-12-6-2-3-7-13(12)17-14(15)9-8-11-5-4-10-16-11/h2-10H,1H3/q+1
InChIKeyUZNJOFRBSDJVIZ-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.96
Rot. Bonds2

About 3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium

3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium (PubChem CID 5249028) has the molecular formula C14H12NS2+ and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium
PubChem CID5249028
Molecular FormulaC14H12NS2+
Molecular Weight258.39 g/mol
Exact Mass258.04
IUPAC Name3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium
SMILESC[n+]1c(C=Cc2cccs2)sc2ccccc21
InChIInChI=1S/C14H12NS2/c1-15-12-6-2-3-7-13(12)17-14(15)9-8-11-5-4-10-16-11/h2-10H,1H3/q+1
InChIKeyUZNJOFRBSDJVIZ-UHFFFAOYSA-N
XLogP3.96
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 54604878
3-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium;perchloric acid
CID 126957470
2-[3-(1,3-dimethylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 59034857
1-methyl-2-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium;hydroiodide
CID 126960183
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium
CID 5473528
2-[(E)-3-(2,6-dimethylpyran-4-ylidene)prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
CID 10150699
2-methyl-5-[(E)-2-thiophen-2-ylethenyl]thiophene
CID 23543403
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline
CID 25136678
4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-bis(2-methylpropyl)buta-1,3-dien-1-amine iodide
CID 139604449
N,N-dimethyl-4-[(E)-2-[5-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]furan-2-yl]ethenyl]aniline iodide
CID 25136677
(NZ)-N-[(E)-1-thiophen-2-ylpent-1-en-3-ylidene]hydroxylamine
CID 87646999
(E)-2-thiophen-2-ylethenol
CID 89297537

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium?
The IUPAC name of 3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium (CID 5249028) is 3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium is C[n+]1c(C=Cc2cccs2)sc2ccccc21.
What is the InChIKey of 3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium?
The InChIKey is UZNJOFRBSDJVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NS2/c1-15-12-6-2-3-7-13(12)17-14(15)9-8-11-5-4-10-16-11/h2-10H,1H3/q+1.
What are the key properties of 3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium?
3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium has a molecular weight of 258.39 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-thiophen-2-ylethenyl)-1,3-benzothiazol-3-ium is sourced from PubChem (CID 5249028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).