2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C15H10FNO4S — CID 2814914

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C15H10FNO4S/c16-11-7-5-10(6-8-11)13(18)9-17-15(19)12-3-1-2-4-14(12)22(17,20)21/h1-8H,9H2
InChIKeyQRSMKUPJAVMUSX-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.85
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2814914) has the molecular formula C15H10FNO4S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2814914
Molecular FormulaC15H10FNO4S
Molecular Weight319.31 g/mol
Exact Mass319.03
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C15H10FNO4S/c16-11-7-5-10(6-8-11)13(18)9-17-15(19)12-3-1-2-4-14(12)22(17,20)21/h1-8H,9H2
InChIKeyQRSMKUPJAVMUSX-UHFFFAOYSA-N
XLogP1.85
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.85
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
N-Benzylsaccharin
CID 95841
2-(1,1-dioxido-3-oxobenzo(d)isothiazol-2(3H)-yl)acetic acid
CID 818753
Saccharin N-(2-acetic acid methyl ester)
CID 81142
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
CID 239728
2-(2-Oxopropyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 706033
1,2-Benzisothiazol-3(2H)-one, 2-(phenylmethyl)-
CID 9834674
1,2-Benzisothiazol-3(2H)-one, 2-(2-propenyl)-
CID 12223544
acs.jmedchem.1c00409_ST.177
CID 134135259
2-[(4-Tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 3908167
2-[(2-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 4801151
2-[2-(2-Fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7433343

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2814914) is 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is QRSMKUPJAVMUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO4S/c16-11-7-5-10(6-8-11)13(18)9-17-15(19)12-3-1-2-4-14(12)22(17,20)21/h1-8H,9H2.
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 319.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2814914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).