2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone

C21H19F2NO2S — CID 58406011

IUPAC2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
SMILESO=C(CC1=N[C@@]2(c3ccccc3F)COC[C@@H](F)[C@H]2CS1)c1ccccc1
InChIInChI=1S/C21H19F2NO2S/c22-17-9-5-4-8-15(17)21-13-26-11-18(23)16(21)12-27-20(24-21)10-19(25)14-6-2-1-3-7-14/h1-9,16,18H,10-13H2/t16-,18-,21-/m1/s1
InChIKeyLEPXDMLASDYLDJ-HGHGUNKESA-N
MW387.45 g/mol
LogP4.42
Rot. Bonds4

About 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone

2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone (PubChem CID 58406011) has the molecular formula C21H19F2NO2S and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
PubChem CID58406011
Molecular FormulaC21H19F2NO2S
Molecular Weight387.45 g/mol
Exact Mass387.11
IUPAC Name2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
SMILESO=C(CC1=N[C@@]2(c3ccccc3F)COC[C@@H](F)[C@H]2CS1)c1ccccc1
InChIInChI=1S/C21H19F2NO2S/c22-17-9-5-4-8-15(17)21-13-26-11-18(23)16(21)12-27-20(24-21)10-19(25)14-6-2-1-3-7-14/h1-9,16,18H,10-13H2/t16-,18-,21-/m1/s1
InChIKeyLEPXDMLASDYLDJ-HGHGUNKESA-N
XLogP4.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone with MolForge

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Related Compounds

2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58405990
2-[(4aR,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58405997
2-[(4aR,8aS)-8a-(5-bromo-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406049
2-[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406111
2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406115
2-[(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-hydroxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 58406134
N-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 59281194
2-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621246
2-[(4aS,7aS)-7a-(2-fluorophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621264
2-[(4aS,5R,7aS)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621313
2-[(4aR,6S,8aS)-8a-(2-fluorophenyl)-6-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]-1-phenylethanone
CID 59621324
2-[(4aS,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621337

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone (CID 58406011) is 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone is O=C(CC1=N[C@@]2(c3ccccc3F)COC[C@@H](F)[C@H]2CS1)c1ccccc1.
What is the InChIKey of 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The InChIKey is LEPXDMLASDYLDJ-HGHGUNKESA-N. The full InChI is InChI=1S/C21H19F2NO2S/c22-17-9-5-4-8-15(17)21-13-26-11-18(23)16(21)12-27-20(24-21)10-19(25)14-6-2-1-3-7-14/h1-9,16,18H,10-13H2/t16-,18-,21-/m1/s1.
What are the key properties of 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone has a molecular weight of 387.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,5S,8aS)-5-fluoro-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 58406011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).