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

C21H19BrFNO2S — CID 58406049

IUPAC2-[(4aR,8aS)-8a-(5-bromo-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(c3cc(Br)ccc3F)COCC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C21H19BrFNO2S/c22-16-6-7-18(23)17(10-16)21-13-26-9-8-15(21)12-27-20(24-21)11-19(25)14-4-2-1-3-5-14/h1-7,10,15H,8-9,11-13H2/t15-,21-/m0/s1
InChIKeyNFCUZFQYCGMIHA-BTYIYWSLSA-N
MW448.36 g/mol
LogP5.24
Rot. Bonds4

About 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

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 (PubChem CID 58406049) has the molecular formula C21H19BrFNO2S and a molecular weight of 448.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(4aR,8aS)-8a-(5-bromo-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone
PubChem CID58406049
Molecular FormulaC21H19BrFNO2S
Molecular Weight448.36 g/mol
Exact Mass447.03
IUPAC Name2-[(4aR,8aS)-8a-(5-bromo-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(c3cc(Br)ccc3F)COCC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C21H19BrFNO2S/c22-16-6-7-18(23)17(10-16)21-13-26-9-8-15(21)12-27-20(24-21)11-19(25)14-4-2-1-3-5-14/h1-7,10,15H,8-9,11-13H2/t15-,21-/m0/s1
InChIKeyNFCUZFQYCGMIHA-BTYIYWSLSA-N
XLogP5.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 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-[(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
tert-butyl 2-[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]acetate
CID 58406130
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-[(4aR*,8aS*)-8a-(5-bromo-2-fluorophenyl)-4,4a,5,6,8,8a-hexahydro-7-oxa-3-thia-1-azanaphthalen-2-yl]benzamide
CID 59281188
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,5R,8aS)-8a-(2-fluorophenyl)-5-methyl-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-1-phenylethanone
CID 59621361
N-[8a-(5-bromo-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 68587937
N-[(4aR,6R,8aS)-8a-(5-Bromo-2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762640

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC1=N[C@@]2(c3cc(Br)ccc3F)COCC[C@H]2CS1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is NFCUZFQYCGMIHA-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H19BrFNO2S/c22-16-6-7-18(23)17(10-16)21-13-26-9-8-15(21)12-27-20(24-21)11-19(25)14-4-2-1-3-5-14/h1-7,10,15H,8-9,11-13H2/t15-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.36 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58406049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).