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

C20H23F2NO3S — CID 121432470

IUPAC1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol
SMILESCC(O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C20H23F2NO3S/c1-13-8-9-20(15-6-4-3-5-7-15)27(25,26)23(13)12-16-10-19(22)17(14(2)24)11-18(16)21/h3-7,10-11,13-14,20,24H,8-9,12H2,1-2H3/t13-,14?,20+/m0/s1
InChIKeyPKSFMKGINHZKQF-YFCRFVGBSA-N
MW395.47 g/mol
LogP4.07
Rot. Bonds4

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

1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol (PubChem CID 121432470) has the molecular formula C20H23F2NO3S and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol
PubChem CID121432470
Molecular FormulaC20H23F2NO3S
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC Name1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol
SMILESCC(O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C20H23F2NO3S/c1-13-8-9-20(15-6-4-3-5-7-15)27(25,26)23(13)12-16-10-19(22)17(14(2)24)11-18(16)21/h3-7,10-11,13-14,20,24H,8-9,12H2,1-2H3/t13-,14?,20+/m0/s1
InChIKeyPKSFMKGINHZKQF-YFCRFVGBSA-N
XLogP4.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol?
The IUPAC name of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol (CID 121432470) is 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol?
The canonical SMILES for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol is CC(O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol?
The InChIKey is PKSFMKGINHZKQF-YFCRFVGBSA-N. The full InChI is InChI=1S/C20H23F2NO3S/c1-13-8-9-20(15-6-4-3-5-7-15)27(25,26)23(13)12-16-10-19(22)17(14(2)24)11-18(16)21/h3-7,10-11,13-14,20,24H,8-9,12H2,1-2H3/t13-,14?,20+/m0/s1.
What are the key properties of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol?
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol has a molecular weight of 395.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 121432470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).