3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate

C14H19NO5S2 — CID 138111881

IUPAC3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate
SMILESCC[n+]1c(C=C(C)OC)sc2ccccc21.COS(=O)(=O)[O-]
InChIInChI=1S/C13H16NOS.CH4O4S/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3;1-5-6(2,3)4/h5-9H,4H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOULIBHHUKRNFFU-UHFFFAOYSA-M
MW345.44 g/mol
LogP2.31
Rot. Bonds4

About 3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate

3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate (PubChem CID 138111881) has the molecular formula C14H19NO5S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate.

Molecular Properties

Compound Name3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate
PubChem CID138111881
Molecular FormulaC14H19NO5S2
Molecular Weight345.44 g/mol
Exact Mass345.07
IUPAC Name3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate
SMILESCC[n+]1c(C=C(C)OC)sc2ccccc21.COS(=O)(=O)[O-]
InChIInChI=1S/C13H16NOS.CH4O4S/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3;1-5-6(2,3)4/h5-9H,4H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOULIBHHUKRNFFU-UHFFFAOYSA-M
XLogP2.31
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
3-ethyl-2-[(E)-2-methoxybut-1-enyl]-5-methyl-1,3-benzothiazol-3-ium;methyl sulfate
CID 88704097
3-ethyl-5-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium;methyl sulfate
CID 171672440
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;ethyl sulfate
CID 5484836
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-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzoxazol-3-yl]ethanesulfonate
CID 140595496
3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate
CID 75627980
2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
CID 44658078
3-[(2Z)-2-[(E)-2-cyclopropyl-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 22310338

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate?
The IUPAC name of 3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate (CID 138111881) is 3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate.
What is the SMILES notation for 3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate?
The canonical SMILES for 3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate is CC[n+]1c(C=C(C)OC)sc2ccccc21.COS(=O)(=O)[O-].
What is the InChIKey of 3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate?
The InChIKey is OULIBHHUKRNFFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NOS.CH4O4S/c1-4-14-11-7-5-6-8-12(11)16-13(14)9-10(2)15-3;1-5-6(2,3)4/h5-9H,4H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate?
3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate has a molecular weight of 345.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-methoxyprop-1-enyl)-1,3-benzothiazol-3-ium;methyl sulfate is sourced from PubChem (CID 138111881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).