1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one

C16H13NO3S — CID 8708940

IUPAC1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1C/C=C/c1ccccc1
InChIInChI=1S/C16H13NO3S/c18-16-14-10-4-5-11-15(14)21(19,20)17(16)12-6-9-13-7-2-1-3-8-13/h1-11H,12H2/b9-6+
InChIKeyPMRTVJGLHQZJTC-RMKNXTFCSA-N
MW299.35 g/mol
LogP2.54
Rot. Bonds3

About 1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one (PubChem CID 8708940) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one
PubChem CID8708940
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1C/C=C/c1ccccc1
InChIInChI=1S/C16H13NO3S/c18-16-14-10-4-5-11-15(14)21(19,20)17(16)12-6-9-13-7-2-1-3-8-13/h1-11H,12H2/b9-6+
InChIKeyPMRTVJGLHQZJTC-RMKNXTFCSA-N
XLogP2.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.54
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-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one (CID 8708940) is 1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1C/C=C/c1ccccc1.
What is the InChIKey of 1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one?
The InChIKey is PMRTVJGLHQZJTC-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H13NO3S/c18-16-14-10-4-5-11-15(14)21(19,20)17(16)12-6-9-13-7-2-1-3-8-13/h1-11H,12H2/b9-6+.
What are the key properties of 1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one has a molecular weight of 299.35 g/mol, XLogP of 2.54, 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-[(E)-3-phenylprop-2-enyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 8708940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).