7-methoxy-1,2-benzothiazol-3-one

C8H7NO2S — CID 119088024

IUPAC7-methoxy-1,2-benzothiazol-3-one
SMILESCOc1cccc2c(=O)[nH]sc12
InChIInChI=1S/C8H7NO2S/c1-11-6-4-2-3-5-7(6)12-9-8(5)10/h2-4H,1H3,(H,9,10)
InChIKeyPPRNOWXPQSVXKC-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.60
Rot. Bonds1

About 7-methoxy-1,2-benzothiazol-3-one

7-methoxy-1,2-benzothiazol-3-one (PubChem CID 119088024) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 7-methoxy-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name7-methoxy-1,2-benzothiazol-3-one
PubChem CID119088024
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name7-methoxy-1,2-benzothiazol-3-one
SMILESCOc1cccc2c(=O)[nH]sc12
InChIInChI=1S/C8H7NO2S/c1-11-6-4-2-3-5-7(6)12-9-8(5)10/h2-4H,1H3,(H,9,10)
InChIKeyPPRNOWXPQSVXKC-UHFFFAOYSA-N
XLogP1.60
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,2-benzothiazol-3-one?
The IUPAC name of 7-methoxy-1,2-benzothiazol-3-one (CID 119088024) is 7-methoxy-1,2-benzothiazol-3-one.
What is the SMILES notation for 7-methoxy-1,2-benzothiazol-3-one?
The canonical SMILES for 7-methoxy-1,2-benzothiazol-3-one is COc1cccc2c(=O)[nH]sc12.
What is the InChIKey of 7-methoxy-1,2-benzothiazol-3-one?
The InChIKey is PPRNOWXPQSVXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-11-6-4-2-3-5-7(6)12-9-8(5)10/h2-4H,1H3,(H,9,10).
What are the key properties of 7-methoxy-1,2-benzothiazol-3-one?
7-methoxy-1,2-benzothiazol-3-one has a molecular weight of 181.22 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,2-benzothiazol-3-one is sourced from PubChem (CID 119088024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).