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

C13H11NOS — CID 12755129

IUPAC2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3ccccc3)sc21
InChIInChI=1S/C13H11NOS/c15-11-8-4-7-10-12(11)16-13(14-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyLDXLKSGOQIQGLG-UHFFFAOYSA-N
MW229.30 g/mol
LogP3.33
Rot. Bonds1

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

2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 12755129) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID12755129
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3ccccc3)sc21
InChIInChI=1S/C13H11NOS/c15-11-8-4-7-10-12(11)16-13(14-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyLDXLKSGOQIQGLG-UHFFFAOYSA-N
XLogP3.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 12755129) is 2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(-c3ccccc3)sc21.
What is the InChIKey of 2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is LDXLKSGOQIQGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c15-11-8-4-7-10-12(11)16-13(14-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 229.30 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 12755129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).