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

C23H24F2N2O4S — CID 121432559

IUPAC5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one
SMILESCC(c1cc(=O)[nH]o1)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C23H24F2N2O4S/c1-14-8-9-22(16-6-4-3-5-7-16)32(29,30)27(14)13-17-10-20(25)18(11-19(17)24)15(2)21-12-23(28)26-31-21/h3-7,10-12,14-15,22H,8-9,13H2,1-2H3,(H,26,28)/t14-,15?,22+/m0/s1
InChIKeyNCPJYHMBAQLCJE-FFMZCZALSA-N
MW462.52 g/mol
LogP4.45
Rot. Bonds5

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

5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one (PubChem CID 121432559) has the molecular formula C23H24F2N2O4S and a molecular weight of 462.52 g/mol. Its IUPAC name is 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one
PubChem CID121432559
Molecular FormulaC23H24F2N2O4S
Molecular Weight462.52 g/mol
Exact Mass462.14
IUPAC Name5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one
SMILESCC(c1cc(=O)[nH]o1)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C23H24F2N2O4S/c1-14-8-9-22(16-6-4-3-5-7-16)32(29,30)27(14)13-17-10-20(25)18(11-19(17)24)15(2)21-12-23(28)26-31-21/h3-7,10-12,14-15,22H,8-9,13H2,1-2H3,(H,26,28)/t14-,15?,22+/m0/s1
InChIKeyNCPJYHMBAQLCJE-FFMZCZALSA-N
XLogP4.45
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one (CID 121432559) is 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one is CC(c1cc(=O)[nH]o1)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one?
The InChIKey is NCPJYHMBAQLCJE-FFMZCZALSA-N. The full InChI is InChI=1S/C23H24F2N2O4S/c1-14-8-9-22(16-6-4-3-5-7-16)32(29,30)27(14)13-17-10-20(25)18(11-19(17)24)15(2)21-12-23(28)26-31-21/h3-7,10-12,14-15,22H,8-9,13H2,1-2H3,(H,26,28)/t14-,15?,22+/m0/s1.
What are the key properties of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one?
5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one has a molecular weight of 462.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,2-oxazol-3-one is sourced from PubChem (CID 121432559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).