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

C21H21F2N3O4S — CID 121414917

IUPAC5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(Cc2n[nH]c(=O)o2)cc1F
InChIInChI=1S/C21H21F2N3O4S/c1-13-7-8-19(14-5-3-2-4-6-14)31(28,29)26(13)12-16-10-17(22)15(9-18(16)23)11-20-24-25-21(27)30-20/h2-6,9-10,13,19H,7-8,11-12H2,1H3,(H,25,27)/t13-,19+/m0/s1
InChIKeyNWKRTRFXIDCEBT-ORAYPTAESA-N
MW449.48 g/mol
LogP3.29
Rot. Bonds5

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

5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 121414917) has the molecular formula C21H21F2N3O4S and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID121414917
Molecular FormulaC21H21F2N3O4S
Molecular Weight449.48 g/mol
Exact Mass449.12
IUPAC Name5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(Cc2n[nH]c(=O)o2)cc1F
InChIInChI=1S/C21H21F2N3O4S/c1-13-7-8-19(14-5-3-2-4-6-14)31(28,29)26(13)12-16-10-17(22)15(9-18(16)23)11-20-24-25-21(27)30-20/h2-6,9-10,13,19H,7-8,11-12H2,1H3,(H,25,27)/t13-,19+/m0/s1
InChIKeyNWKRTRFXIDCEBT-ORAYPTAESA-N
XLogP3.29
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one (CID 121414917) is 5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(Cc2n[nH]c(=O)o2)cc1F.
What is the InChIKey of 5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is NWKRTRFXIDCEBT-ORAYPTAESA-N. The full InChI is InChI=1S/C21H21F2N3O4S/c1-13-7-8-19(14-5-3-2-4-6-14)31(28,29)26(13)12-16-10-17(22)15(9-18(16)23)11-20-24-25-21(27)30-20/h2-6,9-10,13,19H,7-8,11-12H2,1H3,(H,25,27)/t13-,19+/m0/s1.
What are the key properties of 5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one?
5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 449.48 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 121414917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).