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

C23H27F2NO4S — CID 118222990

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)C2COC2)cc1F
InChIInChI=1S/C23H27F2NO4S/c1-15-7-8-23(16-5-3-2-4-6-16)31(28,29)26(15)11-17-9-22(25)19(10-21(17)24)20(12-27)18-13-30-14-18/h2-6,9-10,15,18,20,23,27H,7-8,11-14H2,1H3/t15-,20?,23+/m0/s1
InChIKeyINXAONFPYSTUEC-FZVNPLTNSA-N
MW451.54 g/mol
LogP3.74
Rot. Bonds6

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

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol (PubChem CID 118222990) 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-phenylthiazinan-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-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
PubChem CID118222990
Molecular FormulaC23H27F2NO4S
Molecular Weight451.54 g/mol
Exact Mass451.16
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)C2COC2)cc1F
InChIInChI=1S/C23H27F2NO4S/c1-15-7-8-23(16-5-3-2-4-6-16)31(28,29)26(15)11-17-9-22(25)19(10-21(17)24)20(12-27)18-13-30-14-18/h2-6,9-10,15,18,20,23,27H,7-8,11-14H2,1H3/t15-,20?,23+/m0/s1
InChIKeyINXAONFPYSTUEC-FZVNPLTNSA-N
XLogP3.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-phenylthiazinan-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-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol (CID 118222990) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-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-phenylthiazinan-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-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)C2COC2)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol?
The InChIKey is INXAONFPYSTUEC-FZVNPLTNSA-N. The full InChI is InChI=1S/C23H27F2NO4S/c1-15-7-8-23(16-5-3-2-4-6-16)31(28,29)26(15)11-17-9-22(25)19(10-21(17)24)20(12-27)18-13-30-14-18/h2-6,9-10,15,18,20,23,27H,7-8,11-14H2,1H3/t15-,20?,23+/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol has a molecular weight of 451.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylthiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol is sourced from PubChem (CID 118222990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).