2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone

C21H19F2NO2S — CID 158508708

IUPAC2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
SMILESC[C@H]1OCC2(c3ccc(F)cc3F)N=C(CC(=O)c3ccccc3)SC[C@H]12
InChIInChI=1S/C21H19F2NO2S/c1-13-17-11-27-20(10-19(25)14-5-3-2-4-6-14)24-21(17,12-26-13)16-8-7-15(22)9-18(16)23/h2-9,13,17H,10-12H2,1H3/t13-,17-,21?/m1/s1
InChIKeyHKTYNZXPEFREDW-LGIFMMBTSA-N
MW387.45 g/mol
LogP4.61
Rot. Bonds4

About 2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone

2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone (PubChem CID 158508708) has the molecular formula C21H19F2NO2S and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
PubChem CID158508708
Molecular FormulaC21H19F2NO2S
Molecular Weight387.45 g/mol
Exact Mass387.11
IUPAC Name2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
SMILESC[C@H]1OCC2(c3ccc(F)cc3F)N=C(CC(=O)c3ccccc3)SC[C@H]12
InChIInChI=1S/C21H19F2NO2S/c1-13-17-11-27-20(10-19(25)14-5-3-2-4-6-14)24-21(17,12-26-13)16-8-7-15(22)9-18(16)23/h2-9,13,17H,10-12H2,1H3/t13-,17-,21?/m1/s1
InChIKeyHKTYNZXPEFREDW-LGIFMMBTSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4aS,5R,7aS)-7a-(2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 57827703
N-[(4aS,5R,7aS)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 57827128
N-[(4aS,7R,7aS)-7a-(2-fluorophenyl)-7-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 57827211
N-((4aS,5S,7aS)-5-(fluoromethyl)-7a-(2-fluorophenyl)-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]thiazin-2-yl)benzamide
CID 57827501
N-[(4aS,5S,7aS)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 57827517
N-[(4aS,7S,7aS)-7a-(2-fluorophenyl)-7-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 57827619
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone (CID 158508708) is 2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone is C[C@H]1OCC2(c3ccc(F)cc3F)N=C(CC(=O)c3ccccc3)SC[C@H]12.
What is the InChIKey of 2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The InChIKey is HKTYNZXPEFREDW-LGIFMMBTSA-N. The full InChI is InChI=1S/C21H19F2NO2S/c1-13-17-11-27-20(10-19(25)14-5-3-2-4-6-14)24-21(17,12-26-13)16-8-7-15(22)9-18(16)23/h2-9,13,17H,10-12H2,1H3/t13-,17-,21?/m1/s1.
What are the key properties of 2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone has a molecular weight of 387.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,5R)-7a-(2,4-difluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 158508708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).