2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one

C11H9N3OS — CID 63986631

IUPAC2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3ccncn3)sc21
InChIInChI=1S/C11H9N3OS/c15-9-3-1-2-7-10(9)16-11(14-7)8-4-5-12-6-13-8/h4-6H,1-3H2
InChIKeyIXPIPOLBHSABMT-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.12
Rot. Bonds1

About 2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 63986631) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID63986631
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3ccncn3)sc21
InChIInChI=1S/C11H9N3OS/c15-9-3-1-2-7-10(9)16-11(14-7)8-4-5-12-6-13-8/h4-6H,1-3H2
InChIKeyIXPIPOLBHSABMT-UHFFFAOYSA-N
XLogP2.12
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 63986631) is 2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(-c3ccncn3)sc21.
What is the InChIKey of 2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is IXPIPOLBHSABMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c15-9-3-1-2-7-10(9)16-11(14-7)8-4-5-12-6-13-8/h4-6H,1-3H2.
What are the key properties of 2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 231.28 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-4-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 63986631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).