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

C23H29F2NO5S — CID 139541997

IUPAC(2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol
SMILESCC(C)(OC[C@H](O)CO)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C23H29F2NO5S/c1-23(2,31-15-18(28)14-27)19-12-20(24)17(11-21(19)25)13-26-10-6-9-22(32(26,29)30)16-7-4-3-5-8-16/h3-5,7-8,11-12,18,22,27-28H,6,9-10,13-15H2,1-2H3/t18-,22-/m1/s1
InChIKeyZXEYPLLMXNUNAG-XMSQKQJNSA-N
MW469.55 g/mol
LogP3.24
Rot. Bonds8

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

(2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol (PubChem CID 139541997) has the molecular formula C23H29F2NO5S and a molecular weight of 469.55 g/mol. Its IUPAC name is (2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol
PubChem CID139541997
Molecular FormulaC23H29F2NO5S
Molecular Weight469.55 g/mol
Exact Mass469.17
IUPAC Name(2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol
SMILESCC(C)(OC[C@H](O)CO)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C23H29F2NO5S/c1-23(2,31-15-18(28)14-27)19-12-20(24)17(11-21(19)25)13-26-10-6-9-22(32(26,29)30)16-7-4-3-5-8-16/h3-5,7-8,11-12,18,22,27-28H,6,9-10,13-15H2,1-2H3/t18-,22-/m1/s1
InChIKeyZXEYPLLMXNUNAG-XMSQKQJNSA-N
XLogP3.24
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol with MolForge

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Related Compounds

4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile
CID 139541738
3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide
CID 139542142
4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-ol
CID 139542266
[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate
CID 129016123
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
CID 129114847
tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate
CID 118223146
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride
CID 135325905
1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone
CID 139528913
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide
CID 118223028
2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide
CID 118227331
3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal
CID 161485850

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol (CID 139541997) is (2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol is CC(C)(OC[C@H](O)CO)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of (2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol?
The InChIKey is ZXEYPLLMXNUNAG-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H29F2NO5S/c1-23(2,31-15-18(28)14-27)19-12-20(24)17(11-21(19)25)13-26-10-6-9-22(32(26,29)30)16-7-4-3-5-8-16/h3-5,7-8,11-12,18,22,27-28H,6,9-10,13-15H2,1-2H3/t18-,22-/m1/s1.
What are the key properties of (2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol?
(2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol has a molecular weight of 469.55 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol is sourced from PubChem (CID 139541997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).