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

C21H25F2NO4S — CID 118222967

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propane-1,3-diol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CO)cc1F
InChIInChI=1S/C21H25F2NO4S/c1-13-20(29(27,28)21(10-24-13)14-5-3-2-4-6-14)8-15-7-19(23)17(9-18(15)22)16(11-25)12-26/h2-7,9,13,16,20-21,24-26H,8,10-12H2,1H3/t13-,20?,21-/m0/s1
InChIKeyNVGWMNXJHYBRDF-CMVRGNNWSA-N
MW425.50 g/mol
LogP2.09
Rot. Bonds6

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

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propane-1,3-diol (PubChem CID 118222967) 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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propane-1,3-diol
PubChem CID118222967
Molecular FormulaC21H25F2NO4S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propane-1,3-diol
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CO)cc1F
InChIInChI=1S/C21H25F2NO4S/c1-13-20(29(27,28)21(10-24-13)14-5-3-2-4-6-14)8-15-7-19(23)17(9-18(15)22)16(11-25)12-26/h2-7,9,13,16,20-21,24-26H,8,10-12H2,1H3/t13-,20?,21-/m0/s1
InChIKeyNVGWMNXJHYBRDF-CMVRGNNWSA-N
XLogP2.09
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.09
H-Bond Donors ≤ 53
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]propane-1,3-diol 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]propane-1,3-diol?
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]propane-1,3-diol (CID 118222967) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-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-phenyl-1,4-thiazinan-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-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propane-1,3-diol is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CO)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]propane-1,3-diol?
The InChIKey is NVGWMNXJHYBRDF-CMVRGNNWSA-N. The full InChI is InChI=1S/C21H25F2NO4S/c1-13-20(29(27,28)21(10-24-13)14-5-3-2-4-6-14)8-15-7-19(23)17(9-18(15)22)16(11-25)12-26/h2-7,9,13,16,20-21,24-26H,8,10-12H2,1H3/t13-,20?,21-/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]propane-1,3-diol?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propane-1,3-diol has a molecular weight of 425.50 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 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]propane-1,3-diol is sourced from PubChem (CID 118222967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).