3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one

C24H16F2N2O4S — CID 54735542

IUPAC3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H16F2N2O4S/c25-15-7-5-14(6-8-15)12-28-20-10-9-16(26)11-17(20)23(29)22(24(28)30)19-13-33(31,32)21-4-2-1-3-18(21)27-19/h1-11,13,27,29H,12H2
InChIKeyWDQVVFOANIFZAU-UHFFFAOYSA-N
MW466.47 g/mol
LogP4.23
Rot. Bonds3

About 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one

3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one (PubChem CID 54735542) has the molecular formula C24H16F2N2O4S and a molecular weight of 466.47 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
PubChem CID54735542
Molecular FormulaC24H16F2N2O4S
Molecular Weight466.47 g/mol
Exact Mass466.08
IUPAC Name3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H16F2N2O4S/c25-15-7-5-14(6-8-15)12-28-20-10-9-16(26)11-17(20)23(29)22(24(28)30)19-13-33(31,32)21-4-2-1-3-18(21)27-19/h1-11,13,27,29H,12H2
InChIKeyWDQVVFOANIFZAU-UHFFFAOYSA-N
XLogP4.23
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1lambda6,4-benzothiazine
CID 54727999

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one (CID 54735542) is 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one is O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
The InChIKey is WDQVVFOANIFZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O4S/c25-15-7-5-14(6-8-15)12-28-20-10-9-16(26)11-17(20)23(29)22(24(28)30)19-13-33(31,32)21-4-2-1-3-18(21)27-19/h1-11,13,27,29H,12H2.
What are the key properties of 3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one?
3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one has a molecular weight of 466.47 g/mol, XLogP of 4.23, 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)-6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxyquinolin-2-one is sourced from PubChem (CID 54735542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).