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

C26H30F2N2O5S — CID 134430433

IUPAC3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N3CCOC3=O)CCOCC2)cc1F
InChIInChI=1S/C26H30F2N2O5S/c1-18-7-8-24(19-5-3-2-4-6-19)36(32,33)30(18)17-20-15-23(28)21(16-22(20)27)26(9-12-34-13-10-26)29-11-14-35-25(29)31/h2-6,15-16,18,24H,7-14,17H2,1H3/t18-,24+/m0/s1
InChIKeyZBQJGEBGVJGVOQ-MHECFPHRSA-N
MW520.60 g/mol
LogP4.48
Rot. Bonds5

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

3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one (PubChem CID 134430433) has the molecular formula C26H30F2N2O5S and a molecular weight of 520.60 g/mol. Its IUPAC name is 3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one
PubChem CID134430433
Molecular FormulaC26H30F2N2O5S
Molecular Weight520.60 g/mol
Exact Mass520.18
IUPAC Name3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N3CCOC3=O)CCOCC2)cc1F
InChIInChI=1S/C26H30F2N2O5S/c1-18-7-8-24(19-5-3-2-4-6-19)36(32,33)30(18)17-20-15-23(28)21(16-22(20)27)26(9-12-34-13-10-26)29-11-14-35-25(29)31/h2-6,15-16,18,24H,7-14,17H2,1H3/t18-,24+/m0/s1
InChIKeyZBQJGEBGVJGVOQ-MHECFPHRSA-N
XLogP4.48
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one (CID 134430433) is 3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N3CCOC3=O)CCOCC2)cc1F.
What is the InChIKey of 3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is ZBQJGEBGVJGVOQ-MHECFPHRSA-N. The full InChI is InChI=1S/C26H30F2N2O5S/c1-18-7-8-24(19-5-3-2-4-6-19)36(32,33)30(18)17-20-15-23(28)21(16-22(20)27)26(9-12-34-13-10-26)29-11-14-35-25(29)31/h2-6,15-16,18,24H,7-14,17H2,1H3/t18-,24+/m0/s1.
What are the key properties of 3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one?
3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 520.60 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134430433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).