3,5-dimethyl-1,3-benzothiazol-2-one

C9H9NOS — CID 59568555

IUPAC3,5-dimethyl-1,3-benzothiazol-2-one
SMILESCc1ccc2sc(=O)n(C)c2c1
InChIInChI=1S/C9H9NOS/c1-6-3-4-8-7(5-6)10(2)9(11)12-8/h3-5H,1-2H3
InChIKeyYSQZVDXBRUBKHF-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.91
Rot. Bonds

About 3,5-dimethyl-1,3-benzothiazol-2-one

3,5-dimethyl-1,3-benzothiazol-2-one (PubChem CID 59568555) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3,5-dimethyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3,5-dimethyl-1,3-benzothiazol-2-one
PubChem CID59568555
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3,5-dimethyl-1,3-benzothiazol-2-one
SMILESCc1ccc2sc(=O)n(C)c2c1
InChIInChI=1S/C9H9NOS/c1-6-3-4-8-7(5-6)10(2)9(11)12-8/h3-5H,1-2H3
InChIKeyYSQZVDXBRUBKHF-UHFFFAOYSA-N
XLogP1.91
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,3-benzothiazol-2-one?
The IUPAC name of 3,5-dimethyl-1,3-benzothiazol-2-one (CID 59568555) is 3,5-dimethyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3,5-dimethyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3,5-dimethyl-1,3-benzothiazol-2-one is Cc1ccc2sc(=O)n(C)c2c1.
What is the InChIKey of 3,5-dimethyl-1,3-benzothiazol-2-one?
The InChIKey is YSQZVDXBRUBKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-6-3-4-8-7(5-6)10(2)9(11)12-8/h3-5H,1-2H3.
What are the key properties of 3,5-dimethyl-1,3-benzothiazol-2-one?
3,5-dimethyl-1,3-benzothiazol-2-one has a molecular weight of 179.24 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 59568555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).