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

C12H10N2OS — CID 82288857

IUPAC2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one
SMILESO=C1CCc2nc(-c3ccncc3)sc2C1
InChIInChI=1S/C12H10N2OS/c15-9-1-2-10-11(7-9)16-12(14-10)8-3-5-13-6-4-8/h3-6H,1-2,7H2
InChIKeyVJCBVVNCTALWHY-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.26
Rot. Bonds1

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

2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one (PubChem CID 82288857) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one.

Molecular Properties

Compound Name2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one
PubChem CID82288857
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one
SMILESO=C1CCc2nc(-c3ccncc3)sc2C1
InChIInChI=1S/C12H10N2OS/c15-9-1-2-10-11(7-9)16-12(14-10)8-3-5-13-6-4-8/h3-6H,1-2,7H2
InChIKeyVJCBVVNCTALWHY-UHFFFAOYSA-N
XLogP2.26
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one?
The IUPAC name of 2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one (CID 82288857) is 2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one.
What is the SMILES notation for 2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one?
The canonical SMILES for 2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one is O=C1CCc2nc(-c3ccncc3)sc2C1.
What is the InChIKey of 2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one?
The InChIKey is VJCBVVNCTALWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c15-9-1-2-10-11(7-9)16-12(14-10)8-3-5-13-6-4-8/h3-6H,1-2,7H2.
What are the key properties of 2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one?
2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one has a molecular weight of 230.29 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one is sourced from PubChem (CID 82288857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).