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

C21H25F2NO4S — CID 118222965

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propane-1,3-diol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CO)cc1F
InChIInChI=1S/C21H25F2NO4S/c1-14-7-8-21(15-5-3-2-4-6-15)29(27,28)24(14)11-16-9-20(23)18(10-19(16)22)17(12-25)13-26/h2-6,9-10,14,17,21,25-26H,7-8,11-13H2,1H3/t14-,21+/m0/s1
InChIKeyLPJCHDUGXRHMGF-LHSJRXKWSA-N
MW425.50 g/mol
LogP3.09
Rot. Bonds6

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

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propane-1,3-diol (PubChem CID 118222965) has the molecular formula C21H25F2NO4S and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propane-1,3-diol
PubChem CID118222965
Molecular FormulaC21H25F2NO4S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propane-1,3-diol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CO)cc1F
InChIInChI=1S/C21H25F2NO4S/c1-14-7-8-21(15-5-3-2-4-6-15)29(27,28)24(14)11-16-9-20(23)18(10-19(16)22)17(12-25)13-26/h2-6,9-10,14,17,21,25-26H,7-8,11-13H2,1H3/t14-,21+/m0/s1
InChIKeyLPJCHDUGXRHMGF-LHSJRXKWSA-N
XLogP3.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
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]propane-1,3-diol?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propane-1,3-diol (CID 118222965) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propane-1,3-diol.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propane-1,3-diol?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propane-1,3-diol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CO)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propane-1,3-diol?
The InChIKey is LPJCHDUGXRHMGF-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H25F2NO4S/c1-14-7-8-21(15-5-3-2-4-6-15)29(27,28)24(14)11-16-9-20(23)18(10-19(16)22)17(12-25)13-26/h2-6,9-10,14,17,21,25-26H,7-8,11-13H2,1H3/t14-,21+/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]propane-1,3-diol?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propane-1,3-diol has a molecular weight of 425.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 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]propane-1,3-diol is sourced from PubChem (CID 118222965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).