1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one

C14H11NO4S — CID 14957916

IUPAC1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1COc1ccccc1
InChIInChI=1S/C14H11NO4S/c16-14-12-8-4-5-9-13(12)20(17,18)15(14)10-19-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyHHDKKCGMPCLMPI-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.87
Rot. Bonds3

About 1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one

1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one (PubChem CID 14957916) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one
PubChem CID14957916
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1COc1ccccc1
InChIInChI=1S/C14H11NO4S/c16-14-12-8-4-5-9-13(12)20(17,18)15(14)10-19-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyHHDKKCGMPCLMPI-UHFFFAOYSA-N
XLogP1.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methoxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 1091413
Benzoic acid 1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethyl ester
CID 10358434
2-[2-(3-Methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 40086402
2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 989249
2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)-N-(2-methoxybenzyl)acetamide
CID 1085692
2-(2-phenoxyethyl)-1,2-benzothiazol-3(2H)-one 1,1-dioxide
CID 2078615
N-[(3-methoxyphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2570007
2-[2-(4-Methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815177
2-[2-Hydroxy-3-(4-methoxyphenoxy)propyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione
CID 2884971
2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)-N-(3-methoxybenzyl)acetamide
CID 7382213
2-[2-[4-(Difluoromethoxy)phenyl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560383
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-dimethoxybenzoate
CID 10022457

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one (CID 14957916) is 1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1COc1ccccc1.
What is the InChIKey of 1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one?
The InChIKey is HHDKKCGMPCLMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-14-12-8-4-5-9-13(12)20(17,18)15(14)10-19-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one?
1,1-dioxo-2-(phenoxymethyl)-1,2-benzothiazol-3-one has a molecular weight of 289.31 g/mol, XLogP of 1.87, 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-(phenoxymethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 14957916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).