3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine

C11H14N2O3S2 — CID 52992053

IUPAC3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(S(C)(=O)=O)ccc2n1CCOC
InChIInChI=1S/C11H14N2O3S2/c1-16-6-5-13-9-4-3-8(18(2,14)15)7-10(9)17-11(13)12/h3-4,7,12H,5-6H2,1-2H3/b12-11-
InChIKeyMYQLJLOYEGCQKF-QXMHVHEDSA-N
MW286.38 g/mol
LogP1.23
Rot. Bonds4

About 3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine

3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine (PubChem CID 52992053) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine
PubChem CID52992053
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Name3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(S(C)(=O)=O)ccc2n1CCOC
InChIInChI=1S/C11H14N2O3S2/c1-16-6-5-13-9-4-3-8(18(2,14)15)7-10(9)17-11(13)12/h3-4,7,12H,5-6H2,1-2H3/b12-11-
InChIKeyMYQLJLOYEGCQKF-QXMHVHEDSA-N
XLogP1.23
TPSA72.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
CID 86261755
4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892187
2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3562310
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 4049895
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41148807
2,4-difluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43938073
2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 16848947
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-methylthiadiazole-5-carboxamide
CID 43938597
4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4129620
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide
CID 41362645
ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate
CID 56724910
3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 67922388

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine?
The IUPAC name of 3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine (CID 52992053) is 3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(S(C)(=O)=O)ccc2n1CCOC.
What is the InChIKey of 3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine?
The InChIKey is MYQLJLOYEGCQKF-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c1-16-6-5-13-9-4-3-8(18(2,14)15)7-10(9)17-11(13)12/h3-4,7,12H,5-6H2,1-2H3/b12-11-.
What are the key properties of 3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine?
3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine has a molecular weight of 286.38 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 52992053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).