1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one

C16H13NO4S — CID 70579796

IUPAC1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one
SMILESCC(C(=O)c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H13NO4S/c1-11(15(18)12-7-3-2-4-8-12)17-16(19)13-9-5-6-10-14(13)22(17,20)21/h2-11H,1H3
InChIKeyPUVWCRRBYOWYAS-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.10
Rot. Bonds3

About 1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one

1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one (PubChem CID 70579796) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one
PubChem CID70579796
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one
SMILESCC(C(=O)c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H13NO4S/c1-11(15(18)12-7-3-2-4-8-12)17-16(19)13-9-5-6-10-14(13)22(17,20)21/h2-11H,1H3
InChIKeyPUVWCRRBYOWYAS-UHFFFAOYSA-N
XLogP2.10
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one (CID 70579796) is 1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one is CC(C(=O)c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one?
The InChIKey is PUVWCRRBYOWYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-11(15(18)12-7-3-2-4-8-12)17-16(19)13-9-5-6-10-14(13)22(17,20)21/h2-11H,1H3.
What are the key properties of 1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one?
1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one has a molecular weight of 315.35 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 70579796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).