6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one

C12H8ClN3O2S — CID 86663925

IUPAC6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one
SMILESCc1cc(Oc2cc(Cl)ncn2)cc2sc(=O)[nH]c12
InChIInChI=1S/C12H8ClN3O2S/c1-6-2-7(3-8-11(6)16-12(17)19-8)18-10-4-9(13)14-5-15-10/h2-5H,1H3,(H,16,17)
InChIKeyXBYKINQVCAOXJC-UHFFFAOYSA-N
MW293.74 g/mol
LogP3.13
Rot. Bonds2

About 6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one

6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one (PubChem CID 86663925) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one
PubChem CID86663925
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.74 g/mol
Exact Mass293.00
IUPAC Name6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one
SMILESCc1cc(Oc2cc(Cl)ncn2)cc2sc(=O)[nH]c12
InChIInChI=1S/C12H8ClN3O2S/c1-6-2-7(3-8-11(6)16-12(17)19-8)18-10-4-9(13)14-5-15-10/h2-5H,1H3,(H,16,17)
InChIKeyXBYKINQVCAOXJC-UHFFFAOYSA-N
XLogP3.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one (CID 86663925) is 6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one is Cc1cc(Oc2cc(Cl)ncn2)cc2sc(=O)[nH]c12.
What is the InChIKey of 6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one?
The InChIKey is XBYKINQVCAOXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c1-6-2-7(3-8-11(6)16-12(17)19-8)18-10-4-9(13)14-5-15-10/h2-5H,1H3,(H,16,17).
What are the key properties of 6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one?
6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one has a molecular weight of 293.74 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloropyrimidin-4-yl)oxy-4-methyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 86663925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).