2-methoxy-5H-1,3-benzothiazol-4-one

C8H7NO2S — CID 70586905

IUPAC2-methoxy-5H-1,3-benzothiazol-4-one
SMILESCOc1nc2c(s1)C=CCC2=O
InChIInChI=1S/C8H7NO2S/c1-11-8-9-7-5(10)3-2-4-6(7)12-8/h2,4H,3H2,1H3
InChIKeyGOQCDFZZATVHED-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.75
Rot. Bonds1

About 2-methoxy-5H-1,3-benzothiazol-4-one

2-methoxy-5H-1,3-benzothiazol-4-one (PubChem CID 70586905) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 2-methoxy-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-methoxy-5H-1,3-benzothiazol-4-one
PubChem CID70586905
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name2-methoxy-5H-1,3-benzothiazol-4-one
SMILESCOc1nc2c(s1)C=CCC2=O
InChIInChI=1S/C8H7NO2S/c1-11-8-9-7-5(10)3-2-4-6(7)12-8/h2,4H,3H2,1H3
InChIKeyGOQCDFZZATVHED-UHFFFAOYSA-N
XLogP1.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-methoxy-5H-1,3-benzothiazol-4-one (CID 70586905) is 2-methoxy-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-methoxy-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-methoxy-5H-1,3-benzothiazol-4-one is COc1nc2c(s1)C=CCC2=O.
What is the InChIKey of 2-methoxy-5H-1,3-benzothiazol-4-one?
The InChIKey is GOQCDFZZATVHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-11-8-9-7-5(10)3-2-4-6(7)12-8/h2,4H,3H2,1H3.
What are the key properties of 2-methoxy-5H-1,3-benzothiazol-4-one?
2-methoxy-5H-1,3-benzothiazol-4-one has a molecular weight of 181.22 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 70586905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).