3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile

C25H16FN3O4S — CID 54735546

IUPAC3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(=O)c(C3=CS(=O)(=O)c4ccccc4N3)c(O)c3cc(F)ccc32)c1
InChIInChI=1S/C25H16FN3O4S/c26-17-8-9-21-18(11-17)24(30)23(20-14-34(32,33)22-7-2-1-6-19(22)28-20)25(31)29(21)13-16-5-3-4-15(10-16)12-27/h1-11,14,28,30H,13H2
InChIKeyBZYKZDYHGQSFND-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.96
Rot. Bonds3

About 3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile

3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile (PubChem CID 54735546) has the molecular formula C25H16FN3O4S and a molecular weight of 473.49 g/mol. Its IUPAC name is 3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile
PubChem CID54735546
Molecular FormulaC25H16FN3O4S
Molecular Weight473.49 g/mol
Exact Mass473.08
IUPAC Name3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(=O)c(C3=CS(=O)(=O)c4ccccc4N3)c(O)c3cc(F)ccc32)c1
InChIInChI=1S/C25H16FN3O4S/c26-17-8-9-21-18(11-17)24(30)23(20-14-34(32,33)22-7-2-1-6-19(22)28-20)25(31)29(21)13-16-5-3-4-15(10-16)12-27/h1-11,14,28,30H,13H2
InChIKeyBZYKZDYHGQSFND-UHFFFAOYSA-N
XLogP3.96
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 54728009
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 54727992
1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one
CID 54735536
3-[(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)methyl]benzonitrile
CID 7692806
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carbonitrile
CID 58799228
3-[(2-amino-5-fluorobenzimidazol-1-yl)methyl]benzonitrile
CID 62314956
3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 141139474
3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576478
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424
3-[[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 91912025
3-[[3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]methyl]benzonitrile
CID 18780694
3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 57489716

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile (CID 54735546) is 3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2c(=O)c(C3=CS(=O)(=O)c4ccccc4N3)c(O)c3cc(F)ccc32)c1.
What is the InChIKey of 3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile?
The InChIKey is BZYKZDYHGQSFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O4S/c26-17-8-9-21-18(11-17)24(30)23(20-14-34(32,33)22-7-2-1-6-19(22)28-20)25(31)29(21)13-16-5-3-4-15(10-16)12-27/h1-11,14,28,30H,13H2.
What are the key properties of 3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile?
3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile has a molecular weight of 473.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 54735546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).