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

C24H31F2NO5S — CID 118223003

IUPAC3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(C)(C)OCC(O)CO)cc1F
InChIInChI=1S/C24H31F2NO5S/c1-16-9-10-23(17-7-5-4-6-8-17)33(30,31)27(16)13-18-11-22(26)20(12-21(18)25)24(2,3)32-15-19(29)14-28/h4-8,11-12,16,19,23,28-29H,9-10,13-15H2,1-3H3/t16-,19?,23+/m0/s1
InChIKeyKDBWVNWSLJMVMH-KNZSCRIASA-N
MW483.58 g/mol
LogP3.63
Rot. Bonds8

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

3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol (PubChem CID 118223003) has the molecular formula C24H31F2NO5S and a molecular weight of 483.58 g/mol. Its IUPAC name is 3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol
PubChem CID118223003
Molecular FormulaC24H31F2NO5S
Molecular Weight483.58 g/mol
Exact Mass483.19
IUPAC Name3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(C)(C)OCC(O)CO)cc1F
InChIInChI=1S/C24H31F2NO5S/c1-16-9-10-23(17-7-5-4-6-8-17)33(30,31)27(16)13-18-11-22(26)20(12-21(18)25)24(2,3)32-15-19(29)14-28/h4-8,11-12,16,19,23,28-29H,9-10,13-15H2,1-3H3/t16-,19?,23+/m0/s1
InChIKeyKDBWVNWSLJMVMH-KNZSCRIASA-N
XLogP3.63
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-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 113
CID 118222938
US9751873, Example 119
CID 118222965
US9751873, Example 124
CID 118222975
US9751873, Example 100
CID 118222980
US9751873, Example 132
CID 118222990
US9751873, Example 116
CID 118223056
US9751873, Example 137
CID 118223160
[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-(2-hydroxypropoxy)-phenylmethanesulfonamide
CID 67605775
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol?
The IUPAC name of 3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol (CID 118223003) is 3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol?
The canonical SMILES for 3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(C)(C)OCC(O)CO)cc1F.
What is the InChIKey of 3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol?
The InChIKey is KDBWVNWSLJMVMH-KNZSCRIASA-N. The full InChI is InChI=1S/C24H31F2NO5S/c1-16-9-10-23(17-7-5-4-6-8-17)33(30,31)27(16)13-18-11-22(26)20(12-21(18)25)24(2,3)32-15-19(29)14-28/h4-8,11-12,16,19,23,28-29H,9-10,13-15H2,1-3H3/t16-,19?,23+/m0/s1.
What are the key properties of 3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol?
3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol has a molecular weight of 483.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]propane-1,2-diol is sourced from PubChem (CID 118223003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).