3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one

C24H17FN2O4S — CID 54735541

IUPAC3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H17FN2O4S/c25-16-11-9-15(10-12-16)13-27-20-7-3-1-5-17(20)23(28)22(24(27)29)19-14-32(30,31)21-8-4-2-6-18(21)26-19/h1-12,14,26,28H,13H2
InChIKeyUQCRWUKAPCLLPC-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.09
Rot. Bonds3

About 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one

3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one (PubChem CID 54735541) has the molecular formula C24H17FN2O4S and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
PubChem CID54735541
Molecular FormulaC24H17FN2O4S
Molecular Weight448.48 g/mol
Exact Mass448.09
IUPAC Name3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H17FN2O4S/c25-16-11-9-15(10-12-16)13-27-20-7-3-1-5-17(20)23(28)22(24(27)29)19-14-32(30,31)21-8-4-2-6-18(21)26-19/h1-12,14,26,28H,13H2
InChIKeyUQCRWUKAPCLLPC-UHFFFAOYSA-N
XLogP4.09
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,1-Dioxido-4h-1,2,4-Benzothiadiazin-3-Yl)-4-Hydroxy-1-(3-Methylbutyl)quinolin-2(1h)-One
CID 135412361
1-(2-cyclopropylethyl)-3-(1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxy-2(1H)-quinolinone
CID 135435181
N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
CID 54707374
4-hydroxy-2-oxo-1-(prop-2-en-1-yl)-N-(2-sulfamoylphenyl)-1,2-dihydroquinoline-3-carboxamide
CID 54676664
4-hydroxy-1-methyl-2-oxo-N-(2-sulfamoylphenyl)-1,2-dihydroquinoline-3-carboxamide
CID 54676685
2-hydroxy-1-(2-methylpropyl)-4-oxo-N-(2-sulfamoylphenyl)quinoline-3-carboxamide
CID 54676686
4-hydroxy-2-oxo-N-(2-sulfamoylphenyl)-1,2-dihydroquinoline-3-carboxamide
CID 54695988
N-[3-[6-chloro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-7-yl]methanesulfonamide
CID 54727991
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-7-yl]methanesulfonamide
CID 54727992
6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)quinolin-2-one
CID 54727995
3-(7-amino-1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
CID 54727996
N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-7-yl]acetamide
CID 54727998

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one (CID 54735541) is 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one is O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
The InChIKey is UQCRWUKAPCLLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4S/c25-16-11-9-15(10-12-16)13-27-20-7-3-1-5-17(20)23(28)22(24(27)29)19-14-32(30,31)21-8-4-2-6-18(21)26-19/h1-12,14,26,28H,13H2.
What are the key properties of 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one has a molecular weight of 448.48 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one is sourced from PubChem (CID 54735541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).