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

C24H15F3N2O4S — CID 54735544

IUPAC1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C24H15F3N2O4S/c25-14-6-8-20-15(10-14)23(30)22(19-12-34(32,33)21-4-2-1-3-18(21)28-19)24(31)29(20)11-13-5-7-16(26)17(27)9-13/h1-10,12,28,30H,11H2
InChIKeyBZBBATIZMBMFBN-UHFFFAOYSA-N
MW484.46 g/mol
LogP4.37
Rot. Bonds3

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

1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one (PubChem CID 54735544) has the molecular formula C24H15F3N2O4S and a molecular weight of 484.46 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one
PubChem CID54735544
Molecular FormulaC24H15F3N2O4S
Molecular Weight484.46 g/mol
Exact Mass484.07
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one
SMILESO=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C24H15F3N2O4S/c25-14-6-8-20-15(10-14)23(30)22(19-12-34(32,33)21-4-2-1-3-18(21)28-19)24(31)29(20)11-13-5-7-16(26)17(27)9-13/h1-10,12,28,30H,11H2
InChIKeyBZBBATIZMBMFBN-UHFFFAOYSA-N
XLogP4.37
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one (CID 54735544) is 1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one is O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one?
The InChIKey is BZBBATIZMBMFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O4S/c25-14-6-8-20-15(10-14)23(30)22(19-12-34(32,33)21-4-2-1-3-18(21)28-19)24(31)29(20)11-13-5-7-16(26)17(27)9-13/h1-10,12,28,30H,11H2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one?
1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one has a molecular weight of 484.46 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2-one is sourced from PubChem (CID 54735544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).