5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one

C22H21ClFN3O6S — CID 171096418

IUPAC5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(=O)c1cc(Cl)cc2c1S(=O)(=O)N([C@H](c1n[nH]c(=O)o1)[C@@H](C)c1c(F)ccc(C)c1C)CO2
InChIInChI=1S/C22H21ClFN3O6S/c1-10-5-6-16(24)18(11(10)2)12(3)19(21-25-26-22(29)33-21)27-9-32-17-8-14(23)7-15(13(4)28)20(17)34(27,30)31/h5-8,12,19H,9H2,1-4H3,(H,26,29)/t12-,19-/m0/s1
InChIKeyFABDAKJXWDBNIC-BUXKBTBVSA-N
MW509.94 g/mol
LogP3.86
Rot. Bonds5

About 5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one

5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 171096418) has the molecular formula C22H21ClFN3O6S and a molecular weight of 509.94 g/mol. Its IUPAC name is 5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID171096418
Molecular FormulaC22H21ClFN3O6S
Molecular Weight509.94 g/mol
Exact Mass509.08
IUPAC Name5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(=O)c1cc(Cl)cc2c1S(=O)(=O)N([C@H](c1n[nH]c(=O)o1)[C@@H](C)c1c(F)ccc(C)c1C)CO2
InChIInChI=1S/C22H21ClFN3O6S/c1-10-5-6-16(24)18(11(10)2)12(3)19(21-25-26-22(29)33-21)27-9-32-17-8-14(23)7-15(13(4)28)20(17)34(27,30)31/h5-8,12,19H,9H2,1-4H3,(H,26,29)/t12-,19-/m0/s1
InChIKeyFABDAKJXWDBNIC-BUXKBTBVSA-N
XLogP3.86
TPSA122.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.94
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

5-[(1S,2R)-1-(8-acetyl-6-chloro-4-cyclopropyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096426
6-chloro-2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-N,N,4-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazine-8-carboxamide
CID 171096771
CID 171096400
CID 171096400
5-[(1S,2R)-1-(6-chloro-4,7-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096538
5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096402
5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096713
5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096359
5-[(1S,2R)-1-[6-chloro-4-[(3S)-oxan-3-yl]-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 176931540
[2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate
CID 171096509
5-chloro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]amino]sulfanyl-N-hydroxybenzamide
CID 145411153
[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl] carbamate
CID 175032970
4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide
CID 176725553

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one (CID 171096418) is 5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one is CC(=O)c1cc(Cl)cc2c1S(=O)(=O)N([C@H](c1n[nH]c(=O)o1)[C@@H](C)c1c(F)ccc(C)c1C)CO2.
What is the InChIKey of 5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is FABDAKJXWDBNIC-BUXKBTBVSA-N. The full InChI is InChI=1S/C22H21ClFN3O6S/c1-10-5-6-16(24)18(11(10)2)12(3)19(21-25-26-22(29)33-21)27-9-32-17-8-14(23)7-15(13(4)28)20(17)34(27,30)31/h5-8,12,19H,9H2,1-4H3,(H,26,29)/t12-,19-/m0/s1.
What are the key properties of 5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 509.94 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 171096418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).