2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one

C16H15NO5S — CID 3386011

IUPAC2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CC(O)COc1ccccc1
InChIInChI=1S/C16H15NO5S/c18-12(11-22-13-6-2-1-3-7-13)10-17-16(19)14-8-4-5-9-15(14)23(17,20)21/h1-9,12,18H,10-11H2
InChIKeyYQQODIFFLURVNQ-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.27
Rot. Bonds5

About 2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 3386011) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID3386011
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CC(O)COc1ccccc1
InChIInChI=1S/C16H15NO5S/c18-12(11-22-13-6-2-1-3-7-13)10-17-16(19)14-8-4-5-9-15(14)23(17,20)21/h1-9,12,18H,10-11H2
InChIKeyYQQODIFFLURVNQ-UHFFFAOYSA-N
XLogP1.27
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-1,2-dimethylindole-3-carboxylate
CID 2957310
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
2-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 1136292
ethyl 5-[(2R)-2-hydroxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 98183256
2-(2,2-diethoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 63630263
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
1-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-phenoxypropan-2-ol
CID 135404059
2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
CID 40804129
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-[(2R)-2-hydroxy-3-(4-isocyanophenoxy)propyl]isoindole-1,3-dione
CID 140774849
1,3-bis(2-hydroxy-3-phenoxypropyl)-5,5-dimethylimidazolidine-2,4-dione
CID 21236411
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 3386011) is 2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CC(O)COc1ccccc1.
What is the InChIKey of 2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YQQODIFFLURVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c18-12(11-22-13-6-2-1-3-7-13)10-17-16(19)14-8-4-5-9-15(14)23(17,20)21/h1-9,12,18H,10-11H2.
What are the key properties of 2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 333.37 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-phenoxypropyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 3386011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).