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

C21H18F3NO2S — CID 157313367

IUPAC2-[(4aS,5S,7aS)-5-(difluoromethyl)-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)CO[C@H](C(F)F)[C@H]2CS1)c1ccccc1
InChIInChI=1S/C21H18F3NO2S/c22-16-9-5-4-8-14(16)21-12-27-19(20(23)24)15(21)11-28-18(25-21)10-17(26)13-6-2-1-3-7-13/h1-9,15,19-20H,10-12H2/t15-,19+,21-/m1/s1
InChIKeyOEQKWDNHCCZPPP-MFMILTCTSA-N
MW405.44 g/mol
LogP4.72
Rot. Bonds5

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

2-[(4aS,5S,7aS)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone (PubChem CID 157313367) has the molecular formula C21H18F3NO2S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-[(4aS,5S,7aS)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4aS,5S,7aS)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
PubChem CID157313367
Molecular FormulaC21H18F3NO2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Name2-[(4aS,5S,7aS)-5-(difluoromethyl)-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)CO[C@H](C(F)F)[C@H]2CS1)c1ccccc1
InChIInChI=1S/C21H18F3NO2S/c22-16-9-5-4-8-14(16)21-12-27-19(20(23)24)15(21)11-28-18(25-21)10-17(26)13-6-2-1-3-7-13/h1-9,15,19-20H,10-12H2/t15-,19+,21-/m1/s1
InChIKeyOEQKWDNHCCZPPP-MFMILTCTSA-N
XLogP4.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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
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-[(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,7aS)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(4aS,5S,7aS)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone (CID 157313367) is 2-[(4aS,5S,7aS)-5-(difluoromethyl)-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,5S,7aS)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4aS,5S,7aS)-5-(difluoromethyl)-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)CO[C@H](C(F)F)[C@H]2CS1)c1ccccc1.
What is the InChIKey of 2-[(4aS,5S,7aS)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The InChIKey is OEQKWDNHCCZPPP-MFMILTCTSA-N. The full InChI is InChI=1S/C21H18F3NO2S/c22-16-9-5-4-8-14(16)21-12-27-19(20(23)24)15(21)11-28-18(25-21)10-17(26)13-6-2-1-3-7-13/h1-9,15,19-20H,10-12H2/t15-,19+,21-/m1/s1.
What are the key properties of 2-[(4aS,5S,7aS)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
2-[(4aS,5S,7aS)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone has a molecular weight of 405.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,5S,7aS)-5-(difluoromethyl)-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 157313367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).