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

C25H29F2N3O5S — CID 134430461

IUPAC4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NCC3COC(=O)N3)COC2)cc1F
InChIInChI=1S/C25H29F2N3O5S/c1-16-7-8-23(17-5-3-2-4-6-17)36(32,33)30(16)12-18-9-22(27)20(10-21(18)26)25(14-34-15-25)28-11-19-13-35-24(31)29-19/h2-6,9-10,16,19,23,28H,7-8,11-15H2,1H3,(H,29,31)/t16-,19?,23+/m0/s1
InChIKeyHGEYWUQWJMOYCO-KNZSCRIASA-N
MW521.59 g/mol
LogP2.94
Rot. Bonds7

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

4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one (PubChem CID 134430461) has the molecular formula C25H29F2N3O5S and a molecular weight of 521.59 g/mol. Its IUPAC name is 4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one
PubChem CID134430461
Molecular FormulaC25H29F2N3O5S
Molecular Weight521.59 g/mol
Exact Mass521.18
IUPAC Name4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NCC3COC(=O)N3)COC2)cc1F
InChIInChI=1S/C25H29F2N3O5S/c1-16-7-8-23(17-5-3-2-4-6-17)36(32,33)30(16)12-18-9-22(27)20(10-21(18)26)25(14-34-15-25)28-11-19-13-35-24(31)29-19/h2-6,9-10,16,19,23,28H,7-8,11-15H2,1H3,(H,29,31)/t16-,19?,23+/m0/s1
InChIKeyHGEYWUQWJMOYCO-KNZSCRIASA-N
XLogP2.94
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one (CID 134430461) is 4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NCC3COC(=O)N3)COC2)cc1F.
What is the InChIKey of 4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one?
The InChIKey is HGEYWUQWJMOYCO-KNZSCRIASA-N. The full InChI is InChI=1S/C25H29F2N3O5S/c1-16-7-8-23(17-5-3-2-4-6-17)36(32,33)30(16)12-18-9-22(27)20(10-21(18)26)25(14-34-15-25)28-11-19-13-35-24(31)29-19/h2-6,9-10,16,19,23,28H,7-8,11-15H2,1H3,(H,29,31)/t16-,19?,23+/m0/s1.
What are the key properties of 4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one?
4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one has a molecular weight of 521.59 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134430461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).