3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium

C13H16NOS+ — CID 793062

IUPAC3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C(\C)OC)sc2ccccc21
InChIInChI=1S/C13H16NOS/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3/h5-9H,4H2,1-3H3/q+1/b10-9+
InChIKeyUHGQTUUQYDBKSJ-MDZDMXLPSA-N
MW234.34 g/mol
LogP3.22
Rot. Bonds3

About 3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium

3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium (PubChem CID 793062) has the molecular formula C13H16NOS+ and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
PubChem CID793062
Molecular FormulaC13H16NOS+
Molecular Weight234.34 g/mol
Exact Mass234.09
IUPAC Name3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
SMILESCC[n+]1c(/C=C(\C)OC)sc2ccccc21
InChIInChI=1S/C13H16NOS/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3/h5-9H,4H2,1-3H3/q+1/b10-9+
InChIKeyUHGQTUUQYDBKSJ-MDZDMXLPSA-N
XLogP3.22
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate
CID 138111881
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
2-[2-[(E)-2-ethoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanol perchlorate
CID 90477003
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
CID 44658078
4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methoxyphenol bromide
CID 118556169
3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 2854883
2-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-methoxyphenol
CID 118556172
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
5-chloro-3-ethyl-2-(2-methoxybut-1-enyl)-1,3-benzothiazol-3-ium
CID 54403868

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium (CID 793062) is 3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium is CC[n+]1c(/C=C(\C)OC)sc2ccccc21.
What is the InChIKey of 3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium?
The InChIKey is UHGQTUUQYDBKSJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16NOS/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3/h5-9H,4H2,1-3H3/q+1/b10-9+.
What are the key properties of 3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium?
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium has a molecular weight of 234.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 793062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).