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

C16H15NO3S — CID 101062960

IUPAC1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one
SMILESCC(C)(c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H15NO3S/c1-16(2,12-8-4-3-5-9-12)17-15(18)13-10-6-7-11-14(13)21(17,19)20/h3-11H,1-2H3
InChIKeyHOJCZSUULNXREG-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.77
Rot. Bonds2

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

1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one (PubChem CID 101062960) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one
PubChem CID101062960
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one
SMILESCC(C)(c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H15NO3S/c1-16(2,12-8-4-3-5-9-12)17-15(18)13-10-6-7-11-14(13)21(17,19)20/h3-11H,1-2H3
InChIKeyHOJCZSUULNXREG-UHFFFAOYSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.77
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-phenylpropan-2-yl)-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one (CID 101062960) is 1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one is CC(C)(c1ccccc1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one?
The InChIKey is HOJCZSUULNXREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-16(2,12-8-4-3-5-9-12)17-15(18)13-10-6-7-11-14(13)21(17,19)20/h3-11H,1-2H3.
What are the key properties of 1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one?
1,1-dioxo-2-(2-phenylpropan-2-yl)-1,2-benzothiazol-3-one has a molecular weight of 301.37 g/mol, XLogP of 2.77, 2 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-phenylpropan-2-yl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 101062960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).