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

C21H16F5NO2S — CID 157242068

IUPAC2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
SMILESO=C(CC1=N[C@@]2(c3cccc(F)c3F)CO[C@H](C(F)(F)F)[C@H]2CS1)c1ccccc1
InChIInChI=1S/C21H16F5NO2S/c22-15-8-4-7-13(18(15)23)20-11-29-19(21(24,25)26)14(20)10-30-17(27-20)9-16(28)12-5-2-1-3-6-12/h1-8,14,19H,9-11H2/t14-,19+,20-/m1/s1
InChIKeyLEUZTLDINTWTQC-VOBQZIQPSA-N
MW441.42 g/mol
LogP5.16
Rot. Bonds4

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

2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone (PubChem CID 157242068) has the molecular formula C21H16F5NO2S and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
PubChem CID157242068
Molecular FormulaC21H16F5NO2S
Molecular Weight441.42 g/mol
Exact Mass441.08
IUPAC Name2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
SMILESO=C(CC1=N[C@@]2(c3cccc(F)c3F)CO[C@H](C(F)(F)F)[C@H]2CS1)c1ccccc1
InChIInChI=1S/C21H16F5NO2S/c22-15-8-4-7-13(18(15)23)20-11-29-19(21(24,25)26)14(20)10-30-17(27-20)9-16(28)12-5-2-1-3-6-12/h1-8,14,19H,9-11H2/t14-,19+,20-/m1/s1
InChIKeyLEUZTLDINTWTQC-VOBQZIQPSA-N
XLogP5.16
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-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)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone (CID 157242068) is 2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-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)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone is O=C(CC1=N[C@@]2(c3cccc(F)c3F)CO[C@H](C(F)(F)F)[C@H]2CS1)c1ccccc1.
What is the InChIKey of 2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
The InChIKey is LEUZTLDINTWTQC-VOBQZIQPSA-N. The full InChI is InChI=1S/C21H16F5NO2S/c22-15-8-4-7-13(18(15)23)20-11-29-19(21(24,25)26)14(20)10-30-17(27-20)9-16(28)12-5-2-1-3-6-12/h1-8,14,19H,9-11H2/t14-,19+,20-/m1/s1.
What are the key properties of 2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone?
2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone has a molecular weight of 441.42 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,5S,7aS)-7a-(2,3-difluorophenyl)-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 157242068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).