2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one

C12H9N3OS — CID 2408437

IUPAC2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one
SMILESCc1ccnc(-n2sc3ccccc3c2=O)n1
InChIInChI=1S/C12H9N3OS/c1-8-6-7-13-12(14-8)15-11(16)9-4-2-3-5-10(9)17-15/h2-7H,1H3
InChIKeyIXQZKZKVGGJPMS-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.15
Rot. Bonds1

About 2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one

2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one (PubChem CID 2408437) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one
PubChem CID2408437
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one
SMILESCc1ccnc(-n2sc3ccccc3c2=O)n1
InChIInChI=1S/C12H9N3OS/c1-8-6-7-13-12(14-8)15-11(16)9-4-2-3-5-10(9)17-15/h2-7H,1H3
InChIKeyIXQZKZKVGGJPMS-UHFFFAOYSA-N
XLogP2.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one (CID 2408437) is 2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one is Cc1ccnc(-n2sc3ccccc3c2=O)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one?
The InChIKey is IXQZKZKVGGJPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-8-6-7-13-12(14-8)15-11(16)9-4-2-3-5-10(9)17-15/h2-7H,1H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one?
2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one has a molecular weight of 243.29 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 2408437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).