7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one

C10H9NO3S — CID 45076988

IUPAC7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one
SMILESCOc1ccc(C(C)=O)c2sc(=O)[nH]c12
InChIInChI=1S/C10H9NO3S/c1-5(12)6-3-4-7(14-2)8-9(6)15-10(13)11-8/h3-4H,1-2H3,(H,11,13)
InChIKeyGLXAKGKKKOJERU-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.80
Rot. Bonds2

About 7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one

7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one (PubChem CID 45076988) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one
PubChem CID45076988
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one
SMILESCOc1ccc(C(C)=O)c2sc(=O)[nH]c12
InChIInChI=1S/C10H9NO3S/c1-5(12)6-3-4-7(14-2)8-9(6)15-10(13)11-8/h3-4H,1-2H3,(H,11,13)
InChIKeyGLXAKGKKKOJERU-UHFFFAOYSA-N
XLogP1.80
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one (CID 45076988) is 7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one is COc1ccc(C(C)=O)c2sc(=O)[nH]c12.
What is the InChIKey of 7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one?
The InChIKey is GLXAKGKKKOJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-5(12)6-3-4-7(14-2)8-9(6)15-10(13)11-8/h3-4H,1-2H3,(H,11,13).
What are the key properties of 7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one?
7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one has a molecular weight of 223.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-methoxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 45076988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).