6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one

C24H16F2N2O5S — CID 54727995

IUPAC6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one
SMILESO=c1c(C2=CS(=O)(=O)c3cc(O)ccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H16F2N2O5S/c25-14-3-1-13(2-4-14)11-28-20-8-5-15(26)9-17(20)23(30)22(24(28)31)19-12-34(32,33)21-10-16(29)6-7-18(21)27-19/h1-10,12,27,29-30H,11H2
InChIKeyRPMNYXHLKFIATA-UHFFFAOYSA-N
MW482.46 g/mol
LogP3.94
Rot. Bonds3

About 6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one

6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one (PubChem CID 54727995) has the molecular formula C24H16F2N2O5S and a molecular weight of 482.46 g/mol. Its IUPAC name is 6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one.

Molecular Properties

Compound Name6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one
PubChem CID54727995
Molecular FormulaC24H16F2N2O5S
Molecular Weight482.46 g/mol
Exact Mass482.07
IUPAC Name6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one
SMILESO=c1c(C2=CS(=O)(=O)c3cc(O)ccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C24H16F2N2O5S/c25-14-3-1-13(2-4-14)11-28-20-8-5-15(26)9-17(20)23(30)22(24(28)31)19-12-34(32,33)21-10-16(29)6-7-18(21)27-19/h1-10,12,27,29-30H,11H2
InChIKeyRPMNYXHLKFIATA-UHFFFAOYSA-N
XLogP3.94
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one?
The IUPAC name of 6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one (CID 54727995) is 6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one.
What is the SMILES notation for 6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one?
The canonical SMILES for 6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one is O=c1c(C2=CS(=O)(=O)c3cc(O)ccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one?
The InChIKey is RPMNYXHLKFIATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O5S/c25-14-3-1-13(2-4-14)11-28-20-8-5-15(26)9-17(20)23(30)22(24(28)31)19-12-34(32,33)21-10-16(29)6-7-18(21)27-19/h1-10,12,27,29-30H,11H2.
What are the key properties of 6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one?
6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one has a molecular weight of 482.46 g/mol, XLogP of 3.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)quinolin-2-one is sourced from PubChem (CID 54727995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).