2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one

C16H13NO3S — CID 2801961

IUPAC2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one
SMILESCC(=O)N1Cc2ccccc2S12OC(=O)c1ccccc12
InChIInChI=1S/C16H13NO3S/c1-11(18)17-10-12-6-2-4-8-14(12)21(17)15-9-5-3-7-13(15)16(19)20-21/h2-9H,10H2,1H3
InChIKeyLYQCEGRIGNTZMX-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.27
Rot. Bonds

About 2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one

2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one (PubChem CID 2801961) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one.

Molecular Properties

Compound Name2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one
PubChem CID2801961
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one
SMILESCC(=O)N1Cc2ccccc2S12OC(=O)c1ccccc12
InChIInChI=1S/C16H13NO3S/c1-11(18)17-10-12-6-2-4-8-14(12)21(17)15-9-5-3-7-13(15)16(19)20-21/h2-9H,10H2,1H3
InChIKeyLYQCEGRIGNTZMX-UHFFFAOYSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid
CID 2883971
2-({[Benzyl(ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2361989
methyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 802617
4-[(3-Oxo-1,2-benzothiazol-2-yl)methyl]benzoic acid
CID 58011603
2,2'-Di(propan-2-yl)-1,1'-spirobi[1,2-benzothiazole]-3,3'-dione
CID 337223
2-Methylspiro[1,2-benzothiazole-1,1'-2,1lambda4-benzoxathiole]-3,3'-dione
CID 14908713
2-[[3-(1,3-Dioxoisoindoline-2-yl)propyl]thio]benzoic acid
CID 1931968
2-[(1,3-Dioxoisoindol-2-yl)methylsulfanyl]benzoate
CID 29010986
Methyl 4-(1-chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoate
CID 10520824
4-(1-Chloro-2-methyl-3-oxo-1,2-benzothiazol-1-yl)benzoic acid
CID 10543786
Methyl 2-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)benzoate chloride
CID 10806753
2,2'-Dimethyl-1,1'-spirobi[1,2-benzothiazole]-3,3'-dione
CID 101946047

Frequently Asked Questions

What is the IUPAC name of 2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one?
The IUPAC name of 2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one (CID 2801961) is 2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one.
What is the SMILES notation for 2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one?
The canonical SMILES for 2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one is CC(=O)N1Cc2ccccc2S12OC(=O)c1ccccc12.
What is the InChIKey of 2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one?
The InChIKey is LYQCEGRIGNTZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-11(18)17-10-12-6-2-4-8-14(12)21(17)15-9-5-3-7-13(15)16(19)20-21/h2-9H,10H2,1H3.
What are the key properties of 2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one?
2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one has a molecular weight of 299.35 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-acetylspiro[2,1lambda4-benzoxathiole-1,1'-3H-1,2-benzothiazole]-3-one is sourced from PubChem (CID 2801961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).