diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole

C14H21NO5S2 — CID 157280824

IUPACdiethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole
SMILESCCOS(=O)(=O)OCC.CCOc1ccc2nc(C)sc2c1
InChIInChI=1S/C10H11NOS.C4H10O4S/c1-3-12-8-4-5-9-10(6-8)13-7(2)11-9;1-3-7-9(5,6)8-4-2/h4-6H,3H2,1-2H3;3-4H2,1-2H3
InChIKeyAZQKRQGVQGYWCU-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.31
Rot. Bonds6

About diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole

diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole (PubChem CID 157280824) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Namediethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole
PubChem CID157280824
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Namediethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole
SMILESCCOS(=O)(=O)OCC.CCOc1ccc2nc(C)sc2c1
InChIInChI=1S/C10H11NOS.C4H10O4S/c1-3-12-8-4-5-9-10(6-8)13-7(2)11-9;1-3-7-9(5,6)8-4-2/h4-6H,3H2,1-2H3;3-4H2,1-2H3
InChIKeyAZQKRQGVQGYWCU-UHFFFAOYSA-N
XLogP3.31
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethoxy-2-methyl-1,3-benzothiazole
CID 832782
6-ethoxy-2-methylsulfinyl-1,3-benzothiazole
CID 119089586
2-methyl-6-(2-methylpropoxy)-1,3-benzothiazole
CID 58125430
1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol
CID 90124996
N-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640590
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide
CID 83085276
sodium [2-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]-1,3-benzothiazol-6-yl] sulfate
CID 118723898
5-(4-ethoxyphenoxy)-2-methyl-1,3-benzothiazol-6-amine
CID 43450646
2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]-1,3-benzothiazole
CID 94044665
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,3-oxazolidin-2-one
CID 11837258
2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline
CID 79511111

Frequently Asked Questions

What is the IUPAC name of diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole?
The IUPAC name of diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole (CID 157280824) is diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole.
What is the SMILES notation for diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole?
The canonical SMILES for diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole is CCOS(=O)(=O)OCC.CCOc1ccc2nc(C)sc2c1.
What is the InChIKey of diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole?
The InChIKey is AZQKRQGVQGYWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS.C4H10O4S/c1-3-12-8-4-5-9-10(6-8)13-7(2)11-9;1-3-7-9(5,6)8-4-2/h4-6H,3H2,1-2H3;3-4H2,1-2H3.
What are the key properties of diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole?
diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole has a molecular weight of 347.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl sulfate;6-ethoxy-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 157280824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).