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

C23H25F2N3O5S — CID 121414899

IUPAC5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-ethoxymethyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCO[C@H](c1n[nH]c(=O)o1)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C23H25F2N3O5S/c1-3-32-21(22-26-27-23(29)33-22)17-12-18(24)16(11-19(17)25)13-28-14(2)9-10-20(34(28,30)31)15-7-5-4-6-8-15/h4-8,11-12,14,20-21H,3,9-10,13H2,1-2H3,(H,27,29)/t14-,20+,21-/m0/s1
InChIKeyVQXRNOFRQPKULN-DLPLYFIVSA-N
MW493.53 g/mol
LogP3.82
Rot. Bonds7

About 5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-ethoxymethyl]-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]-ethoxymethyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 121414899) has the molecular formula C23H25F2N3O5S and a molecular weight of 493.53 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]-ethoxymethyl]-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]-ethoxymethyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID121414899
Molecular FormulaC23H25F2N3O5S
Molecular Weight493.53 g/mol
Exact Mass493.15
IUPAC Name5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-ethoxymethyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCO[C@H](c1n[nH]c(=O)o1)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C23H25F2N3O5S/c1-3-32-21(22-26-27-23(29)33-22)17-12-18(24)16(11-19(17)25)13-28-14(2)9-10-20(34(28,30)31)15-7-5-4-6-8-15/h4-8,11-12,14,20-21H,3,9-10,13H2,1-2H3,(H,27,29)/t14-,20+,21-/m0/s1
InChIKeyVQXRNOFRQPKULN-DLPLYFIVSA-N
XLogP3.82
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.82
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]-ethoxymethyl]-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]-ethoxymethyl]-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]-ethoxymethyl]-3H-1,3,4-oxadiazol-2-one (CID 121414899) is 5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-ethoxymethyl]-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]-ethoxymethyl]-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]-ethoxymethyl]-3H-1,3,4-oxadiazol-2-one is CCO[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]-ethoxymethyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is VQXRNOFRQPKULN-DLPLYFIVSA-N. The full InChI is InChI=1S/C23H25F2N3O5S/c1-3-32-21(22-26-27-23(29)33-22)17-12-18(24)16(11-19(17)25)13-28-14(2)9-10-20(34(28,30)31)15-7-5-4-6-8-15/h4-8,11-12,14,20-21H,3,9-10,13H2,1-2H3,(H,27,29)/t14-,20+,21-/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]-ethoxymethyl]-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]-ethoxymethyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 493.53 g/mol, XLogP of 3.82, 7 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]-ethoxymethyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 121414899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).