1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one

C15H11NO4S — CID 658040

IUPAC1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C15H11NO4S/c17-13(11-6-2-1-3-7-11)10-16-15(18)12-8-4-5-9-14(12)21(16,19)20/h1-9H,10H2
InChIKeyQJWQWSQZQFNGQF-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.71
Rot. Bonds3

About 1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one

1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one (PubChem CID 658040) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one
PubChem CID658040
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIInChI=1S/C15H11NO4S/c17-13(11-6-2-1-3-7-11)10-16-15(18)12-8-4-5-9-14(12)21(16,19)20/h1-9H,10H2
InChIKeyQJWQWSQZQFNGQF-UHFFFAOYSA-N
XLogP1.71
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 27290
2-Butyl-2,3-dihydrobenzisothiazol-3-one
CID 9837171
N-Benzylsaccharin
CID 95841
2-(1,1-dioxido-3-oxobenzo(d)isothiazol-2(3H)-yl)acetic acid
CID 818753
2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2302435
Saccharin N-(2-acetic acid methyl ester)
CID 81142
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
CID 239728
Saccharin N-(2-acetic acid ethyl ester)
CID 607195
2-(2-Oxopropyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 706033
2-propyl-1,2-benzisothiazol-3(2H)-one
CID 640879
1,2-Benzisothiazol-3(2H)-one, 2-(2-oxo-3-piperidinyl)-, 1,1-dioxide
CID 39528
1,2-Benzisothiazol-3(2H)-one, 2-(phenylmethyl)-
CID 9834674

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one (CID 658040) is 1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1.
What is the InChIKey of 1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one?
The InChIKey is QJWQWSQZQFNGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-13(11-6-2-1-3-7-11)10-16-15(18)12-8-4-5-9-14(12)21(16,19)20/h1-9H,10H2.
What are the key properties of 1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one?
1,1-dioxo-2-phenacyl-1,2-benzothiazol-3-one has a molecular weight of 301.32 g/mol, XLogP of 1.71, 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-phenacyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 658040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).