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

C20H18FNO2S — CID 157385178

IUPAC2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
SMILESO=C(CC1=N[C@@]2(c3ccccc3F)COC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C20H18FNO2S/c21-17-9-5-4-8-16(17)20-13-24-11-15(20)12-25-19(22-20)10-18(23)14-6-2-1-3-7-14/h1-9,15H,10-13H2/t15-,20-/m0/s1
InChIKeyCBYKSYQZUZAWPL-YWZLYKJASA-N
MW355.43 g/mol
LogP4.09
Rot. Bonds4

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

2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone (PubChem CID 157385178) has the molecular formula C20H18FNO2S and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
PubChem CID157385178
Molecular FormulaC20H18FNO2S
Molecular Weight355.43 g/mol
Exact Mass355.10
IUPAC Name2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
SMILESO=C(CC1=N[C@@]2(c3ccccc3F)COC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C20H18FNO2S/c21-17-9-5-4-8-16(17)20-13-24-11-15(20)12-25-19(22-20)10-18(23)14-6-2-1-3-7-14/h1-9,15H,10-13H2/t15-,20-/m0/s1
InChIKeyCBYKSYQZUZAWPL-YWZLYKJASA-N
XLogP4.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.09
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*,7aS*)-7a-(2-fluorophenyl)-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 57827147
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,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,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

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone (CID 157385178) is 2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone is O=C(CC1=N[C@@]2(c3ccccc3F)COC[C@H]2CS1)c1ccccc1.
What is the InChIKey of 2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The InChIKey is CBYKSYQZUZAWPL-YWZLYKJASA-N. The full InChI is InChI=1S/C20H18FNO2S/c21-17-9-5-4-8-16(17)20-13-24-11-15(20)12-25-19(22-20)10-18(23)14-6-2-1-3-7-14/h1-9,15H,10-13H2/t15-,20-/m0/s1.
What are the key properties of 2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone has a molecular weight of 355.43 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aS)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 157385178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).