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

C26H27F2NO3S — CID 118223122

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-phenylethanol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)c2ccccc2)cc1F
InChIInChI=1S/C26H27F2NO3S/c1-18-12-13-26(20-10-6-3-7-11-20)33(31,32)29(18)16-21-14-25(28)22(15-24(21)27)23(17-30)19-8-4-2-5-9-19/h2-11,14-15,18,23,26,30H,12-13,16-17H2,1H3/t18-,23?,26+/m0/s1
InChIKeyJQHXMSOMLAFPAM-BTCHQWDBSA-N
MW471.57 g/mol
LogP5.14
Rot. Bonds6

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

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-phenylethanol (PubChem CID 118223122) has the molecular formula C26H27F2NO3S and a molecular weight of 471.57 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-phenylethanol.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-phenylethanol
PubChem CID118223122
Molecular FormulaC26H27F2NO3S
Molecular Weight471.57 g/mol
Exact Mass471.17
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-phenylethanol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)c2ccccc2)cc1F
InChIInChI=1S/C26H27F2NO3S/c1-18-12-13-26(20-10-6-3-7-11-20)33(31,32)29(18)16-21-14-25(28)22(15-24(21)27)23(17-30)19-8-4-2-5-9-19/h2-11,14-15,18,23,26,30H,12-13,16-17H2,1H3/t18-,23?,26+/m0/s1
InChIKeyJQHXMSOMLAFPAM-BTCHQWDBSA-N
XLogP5.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-phenylethanol?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-phenylethanol (CID 118223122) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-phenylethanol.
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-phenylethanol?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-phenylethanol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)c2ccccc2)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-phenylethanol?
The InChIKey is JQHXMSOMLAFPAM-BTCHQWDBSA-N. The full InChI is InChI=1S/C26H27F2NO3S/c1-18-12-13-26(20-10-6-3-7-11-20)33(31,32)29(18)16-21-14-25(28)22(15-24(21)27)23(17-30)19-8-4-2-5-9-19/h2-11,14-15,18,23,26,30H,12-13,16-17H2,1H3/t18-,23?,26+/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-phenylethanol?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-phenylethanol has a molecular weight of 471.57 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-phenylethanol is sourced from PubChem (CID 118223122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).