4,6-dimethoxy-3H-1,3-benzothiazol-2-one

C9H9NO3S — CID 70567156

IUPAC4,6-dimethoxy-3H-1,3-benzothiazol-2-one
SMILESCOc1cc(OC)c2[nH]c(=O)sc2c1
InChIInChI=1S/C9H9NO3S/c1-12-5-3-6(13-2)8-7(4-5)14-9(11)10-8/h3-4H,1-2H3,(H,10,11)
InChIKeyOJYPFAOPZKRDTG-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.61
Rot. Bonds2

About 4,6-dimethoxy-3H-1,3-benzothiazol-2-one

4,6-dimethoxy-3H-1,3-benzothiazol-2-one (PubChem CID 70567156) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 4,6-dimethoxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4,6-dimethoxy-3H-1,3-benzothiazol-2-one
PubChem CID70567156
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name4,6-dimethoxy-3H-1,3-benzothiazol-2-one
SMILESCOc1cc(OC)c2[nH]c(=O)sc2c1
InChIInChI=1S/C9H9NO3S/c1-12-5-3-6(13-2)8-7(4-5)14-9(11)10-8/h3-4H,1-2H3,(H,10,11)
InChIKeyOJYPFAOPZKRDTG-UHFFFAOYSA-N
XLogP1.61
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4,6-dimethoxy-3H-1,3-benzothiazol-2-one (CID 70567156) is 4,6-dimethoxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4,6-dimethoxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4,6-dimethoxy-3H-1,3-benzothiazol-2-one is COc1cc(OC)c2[nH]c(=O)sc2c1.
What is the InChIKey of 4,6-dimethoxy-3H-1,3-benzothiazol-2-one?
The InChIKey is OJYPFAOPZKRDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-12-5-3-6(13-2)8-7(4-5)14-9(11)10-8/h3-4H,1-2H3,(H,10,11).
What are the key properties of 4,6-dimethoxy-3H-1,3-benzothiazol-2-one?
4,6-dimethoxy-3H-1,3-benzothiazol-2-one has a molecular weight of 211.24 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 70567156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).