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

C24H29F2NO6S — CID 118232719

IUPAC3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCC(O)CO)COC2)cc1F
InChIInChI=1S/C24H29F2NO6S/c1-16-7-8-23(17-5-3-2-4-6-17)34(30,31)27(16)11-18-9-22(26)20(10-21(18)25)24(14-32-15-24)33-13-19(29)12-28/h2-6,9-10,16,19,23,28-29H,7-8,11-15H2,1H3/t16-,19?,23+/m0/s1
InChIKeyWCNAPLGLDDXESV-KNZSCRIASA-N
MW497.56 g/mol
LogP2.62
Rot. Bonds8

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

3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol (PubChem CID 118232719) has the molecular formula C24H29F2NO6S and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol
PubChem CID118232719
Molecular FormulaC24H29F2NO6S
Molecular Weight497.56 g/mol
Exact Mass497.17
IUPAC Name3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCC(O)CO)COC2)cc1F
InChIInChI=1S/C24H29F2NO6S/c1-16-7-8-23(17-5-3-2-4-6-17)34(30,31)27(16)11-18-9-22(26)20(10-21(18)25)24(14-32-15-24)33-13-19(29)12-28/h2-6,9-10,16,19,23,28-29H,7-8,11-15H2,1H3/t16-,19?,23+/m0/s1
InChIKeyWCNAPLGLDDXESV-KNZSCRIASA-N
XLogP2.62
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol with MolForge

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Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118222973
US9751873, Example 138
CID 118222917
US9751873, Example 119
CID 118222965
US9751873, Example 124
CID 118222975
US9751873, Example 132
CID 118222990
US9751873, Example 134
CID 118223003
US9751873, Example 137
CID 118223160
2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide
CID 91824137
(2S)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol
CID 118222918
3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol
CID 118223007
(2R)-3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol
CID 118223163
2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
CID 118227384

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol?
The IUPAC name of 3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol (CID 118232719) is 3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol?
The canonical SMILES for 3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCC(O)CO)COC2)cc1F.
What is the InChIKey of 3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol?
The InChIKey is WCNAPLGLDDXESV-KNZSCRIASA-N. The full InChI is InChI=1S/C24H29F2NO6S/c1-16-7-8-23(17-5-3-2-4-6-17)34(30,31)27(16)11-18-9-22(26)20(10-21(18)25)24(14-32-15-24)33-13-19(29)12-28/h2-6,9-10,16,19,23,28-29H,7-8,11-15H2,1H3/t16-,19?,23+/m0/s1.
What are the key properties of 3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol?
3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol has a molecular weight of 497.56 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxypropane-1,2-diol is sourced from PubChem (CID 118232719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).