3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine

C24H18F2N4O6S2 — CID 54727999

IUPAC3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine
SMILESNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2
InChIInChI=1S/C24H18F2N4O6S2/c25-14-3-1-13(2-4-14)11-30-20-8-5-15(26)9-17(20)23(31)22(24(30)32)19-12-37(33,34)21-10-16(29-38(27,35)36)6-7-18(21)28-19/h1-10,12,28-29,31H,11H2,(H2,27,35,36)
InChIKeyXMSGTULYDYYVDY-UHFFFAOYSA-N
MW560.56 g/mol
LogP2.85
Rot. Bonds5

About 3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine

3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine (PubChem CID 54727999) has the molecular formula C24H18F2N4O6S2 and a molecular weight of 560.56 g/mol. Its IUPAC name is 3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine.

Molecular Properties

Compound Name3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine
PubChem CID54727999
Molecular FormulaC24H18F2N4O6S2
Molecular Weight560.56 g/mol
Exact Mass560.06
IUPAC Name3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine
SMILESNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2
InChIInChI=1S/C24H18F2N4O6S2/c25-14-3-1-13(2-4-14)11-30-20-8-5-15(26)9-17(20)23(31)22(24(30)32)19-12-37(33,34)21-10-16(29-38(27,35)36)6-7-18(21)28-19/h1-10,12,28-29,31H,11H2,(H2,27,35,36)
InChIKeyXMSGTULYDYYVDY-UHFFFAOYSA-N
XLogP2.85
TPSA160.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.56
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine?
The IUPAC name of 3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine (CID 54727999) is 3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine.
What is the SMILES notation for 3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine?
The canonical SMILES for 3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine is NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2.
What is the InChIKey of 3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine?
The InChIKey is XMSGTULYDYYVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O6S2/c25-14-3-1-13(2-4-14)11-30-20-8-5-15(26)9-17(20)23(31)22(24(30)32)19-12-37(33,34)21-10-16(29-38(27,35)36)6-7-18(21)28-19/h1-10,12,28-29,31H,11H2,(H2,27,35,36).
What are the key properties of 3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine?
3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine has a molecular weight of 560.56 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,4-benzothiazine is sourced from PubChem (CID 54727999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).