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

C22H23F2N3O5S — CID 121414911

IUPAC5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one
SMILESCO[C@H](c1n[nH]c(=O)o1)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C22H23F2N3O5S/c1-13-8-9-19(14-6-4-3-5-7-14)33(29,30)27(13)12-15-10-18(24)16(11-17(15)23)20(31-2)21-25-26-22(28)32-21/h3-7,10-11,13,19-20H,8-9,12H2,1-2H3,(H,26,28)/t13-,19+,20-/m0/s1
InChIKeyXPILZCYHKLJWBB-SVIJTADQSA-N
MW479.51 g/mol
LogP3.43
Rot. Bonds6

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

5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 121414911) has the molecular formula C22H23F2N3O5S and a molecular weight of 479.51 g/mol. Its IUPAC name is 5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID121414911
Molecular FormulaC22H23F2N3O5S
Molecular Weight479.51 g/mol
Exact Mass479.13
IUPAC Name5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one
SMILESCO[C@H](c1n[nH]c(=O)o1)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C22H23F2N3O5S/c1-13-8-9-19(14-6-4-3-5-7-14)33(29,30)27(13)12-15-10-18(24)16(11-17(15)23)20(31-2)21-25-26-22(28)32-21/h3-7,10-11,13,19-20H,8-9,12H2,1-2H3,(H,26,28)/t13-,19+,20-/m0/s1
InChIKeyXPILZCYHKLJWBB-SVIJTADQSA-N
XLogP3.43
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one (CID 121414911) is 5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one is CO[C@H](c1n[nH]c(=O)o1)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is XPILZCYHKLJWBB-SVIJTADQSA-N. The full InChI is InChI=1S/C22H23F2N3O5S/c1-13-8-9-19(14-6-4-3-5-7-14)33(29,30)27(13)12-15-10-18(24)16(11-17(15)23)20(31-2)21-25-26-22(28)32-21/h3-7,10-11,13,19-20H,8-9,12H2,1-2H3,(H,26,28)/t13-,19+,20-/m0/s1.
What are the key properties of 5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one?
5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 479.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 121414911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).