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

C15H9F2NO4S — CID 7560362

IUPAC2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H9F2NO4S/c16-11-6-5-9(7-12(11)17)13(19)8-18-15(20)10-3-1-2-4-14(10)23(18,21)22/h1-7H,8H2
InChIKeyIVJGUCKBVPOYIK-UHFFFAOYSA-N
MW337.30 g/mol
LogP1.99
Rot. Bonds3

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

2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 7560362) has the molecular formula C15H9F2NO4S and a molecular weight of 337.30 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID7560362
Molecular FormulaC15H9F2NO4S
Molecular Weight337.30 g/mol
Exact Mass337.02
IUPAC Name2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H9F2NO4S/c16-11-6-5-9(7-12(11)17)13(19)8-18-15(20)10-3-1-2-4-14(10)23(18,21)22/h1-7H,8H2
InChIKeyIVJGUCKBVPOYIK-UHFFFAOYSA-N
XLogP1.99
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 7560362) is 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is IVJGUCKBVPOYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO4S/c16-11-6-5-9(7-12(11)17)13(19)8-18-15(20)10-3-1-2-4-14(10)23(18,21)22/h1-7H,8H2.
What are the key properties of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 337.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 7560362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).