(3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione

C23H22F2N2O4S — CID 121414909

IUPAC(3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESCC(c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F)C1CNC(=O)O1
InChIInChI=1S/C23H22F2N2O4S/c1-12(19-10-26-23(30)31-19)16-9-17(24)15(8-18(16)25)11-27-13(2)20(28)21(29)22(32-27)14-6-4-3-5-7-14/h3-9,12-13,19,22H,10-11H2,1-2H3,(H,26,30)/t12?,13-,19?,22+/m0/s1
InChIKeyXIEXZOMVMLUBOU-GFRIRGRRSA-N
MW460.50 g/mol
LogP3.91
Rot. Bonds5

About (3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione

(3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione (PubChem CID 121414909) has the molecular formula C23H22F2N2O4S and a molecular weight of 460.50 g/mol. Its IUPAC name is (3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione.

Molecular Properties

Compound Name(3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
PubChem CID121414909
Molecular FormulaC23H22F2N2O4S
Molecular Weight460.50 g/mol
Exact Mass460.13
IUPAC Name(3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESCC(c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F)C1CNC(=O)O1
InChIInChI=1S/C23H22F2N2O4S/c1-12(19-10-26-23(30)31-19)16-9-17(24)15(8-18(16)25)11-27-13(2)20(28)21(29)22(32-27)14-6-4-3-5-7-14/h3-9,12-13,19,22H,10-11H2,1-2H3,(H,26,30)/t12?,13-,19?,22+/m0/s1
InChIKeyXIEXZOMVMLUBOU-GFRIRGRRSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione (CID 121414909) is (3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione.
What is the SMILES notation for (3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The canonical SMILES for (3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione is CC(c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F)C1CNC(=O)O1.
What is the InChIKey of (3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The InChIKey is XIEXZOMVMLUBOU-GFRIRGRRSA-N. The full InChI is InChI=1S/C23H22F2N2O4S/c1-12(19-10-26-23(30)31-19)16-9-17(24)15(8-18(16)25)11-27-13(2)20(28)21(29)22(32-27)14-6-4-3-5-7-14/h3-9,12-13,19,22H,10-11H2,1-2H3,(H,26,30)/t12?,13-,19?,22+/m0/s1.
What are the key properties of (3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
(3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione has a molecular weight of 460.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione is sourced from PubChem (CID 121414909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).