4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one

C9H9NO2S — CID 123135032

IUPAC4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one
SMILESCOc1cc(C)cc2sc(=O)[nH]c12
InChIInChI=1S/C9H9NO2S/c1-5-3-6(12-2)8-7(4-5)13-9(11)10-8/h3-4H,1-2H3,(H,10,11)
InChIKeyJMANJGSZOHCDQT-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.91
Rot. Bonds1

About 4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one

4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one (PubChem CID 123135032) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one
PubChem CID123135032
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one
SMILESCOc1cc(C)cc2sc(=O)[nH]c12
InChIInChI=1S/C9H9NO2S/c1-5-3-6(12-2)8-7(4-5)13-9(11)10-8/h3-4H,1-2H3,(H,10,11)
InChIKeyJMANJGSZOHCDQT-UHFFFAOYSA-N
XLogP1.91
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one (CID 123135032) is 4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one is COc1cc(C)cc2sc(=O)[nH]c12.
What is the InChIKey of 4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one?
The InChIKey is JMANJGSZOHCDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-5-3-6(12-2)8-7(4-5)13-9(11)10-8/h3-4H,1-2H3,(H,10,11).
What are the key properties of 4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one?
4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one has a molecular weight of 195.24 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 123135032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).