2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol

C23H27F2NO4S — CID 118222991

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)C2COC2)cc1F
InChIInChI=1S/C23H27F2NO4S/c1-14-22(31(28,29)23(10-26-14)15-5-3-2-4-6-15)8-16-7-21(25)18(9-20(16)24)19(11-27)17-12-30-13-17/h2-7,9,14,17,19,22-23,26-27H,8,10-13H2,1H3/t14-,19?,22?,23-/m0/s1
InChIKeySLHCWRGMKRMJMT-VDISHXFOSA-N
MW451.54 g/mol
LogP2.75
Rot. Bonds6

About 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol (PubChem CID 118222991) has the molecular formula C23H27F2NO4S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
PubChem CID118222991
Molecular FormulaC23H27F2NO4S
Molecular Weight451.54 g/mol
Exact Mass451.16
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)C2COC2)cc1F
InChIInChI=1S/C23H27F2NO4S/c1-14-22(31(28,29)23(10-26-14)15-5-3-2-4-6-15)8-16-7-21(25)18(9-20(16)24)19(11-27)17-12-30-13-17/h2-7,9,14,17,19,22-23,26-27H,8,10-13H2,1H3/t14-,19?,22?,23-/m0/s1
InChIKeySLHCWRGMKRMJMT-VDISHXFOSA-N
XLogP2.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol (CID 118222991) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)C2COC2)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol?
The InChIKey is SLHCWRGMKRMJMT-VDISHXFOSA-N. The full InChI is InChI=1S/C23H27F2NO4S/c1-14-22(31(28,29)23(10-26-14)15-5-3-2-4-6-15)8-16-7-21(25)18(9-20(16)24)19(11-27)17-12-30-13-17/h2-7,9,14,17,19,22-23,26-27H,8,10-13H2,1H3/t14-,19?,22?,23-/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol has a molecular weight of 451.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol is sourced from PubChem (CID 118222991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).