1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one

C15H13NO3S — CID 21297028

IUPAC1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCc1ccccc1
InChIInChI=1S/C15H13NO3S/c17-15-13-8-4-5-9-14(13)20(18,19)16(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyVQUGRLMYQSQZJJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.07
Rot. Bonds3

About 1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one

1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one (PubChem CID 21297028) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one
PubChem CID21297028
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCc1ccccc1
InChIInChI=1S/C15H13NO3S/c17-15-13-8-4-5-9-14(13)20(18,19)16(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyVQUGRLMYQSQZJJ-UHFFFAOYSA-N
XLogP2.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one (CID 21297028) is 1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCc1ccccc1.
What is the InChIKey of 1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one?
The InChIKey is VQUGRLMYQSQZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-15-13-8-4-5-9-14(13)20(18,19)16(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one?
1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one has a molecular weight of 287.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 21297028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).