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

C24H27F2NO5S — CID 118223109

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CC2COC2)C(=O)O)cc1F
InChIInChI=1S/C24H27F2NO5S/c1-15-7-8-23(17-5-3-2-4-6-17)33(30,31)27(15)12-18-10-22(26)19(11-21(18)25)20(24(28)29)9-16-13-32-14-16/h2-6,10-11,15-16,20,23H,7-9,12-14H2,1H3,(H,28,29)/t15-,20?,23+/m0/s1
InChIKeyRWPTXXDYNKQYGT-FZVNPLTNSA-N
MW479.55 g/mol
LogP4.22
Rot. Bonds7

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

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid (PubChem CID 118223109) has the molecular formula C24H27F2NO5S and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid
PubChem CID118223109
Molecular FormulaC24H27F2NO5S
Molecular Weight479.55 g/mol
Exact Mass479.16
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CC2COC2)C(=O)O)cc1F
InChIInChI=1S/C24H27F2NO5S/c1-15-7-8-23(17-5-3-2-4-6-17)33(30,31)27(15)12-18-10-22(26)19(11-21(18)25)20(24(28)29)9-16-13-32-14-16/h2-6,10-11,15-16,20,23H,7-9,12-14H2,1H3,(H,28,29)/t15-,20?,23+/m0/s1
InChIKeyRWPTXXDYNKQYGT-FZVNPLTNSA-N
XLogP4.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118222973
US9751873, Example 119
CID 118222965
US9751873, Example 132
CID 118222990
US9751873, Example 108
CID 118222998
US9751873, Example 110
CID 118223046
US9751873, Example 143
CID 118223050
US9751873, Example 116
CID 118223056
US9751873, Example 118
CID 118223067
US9751873, Example 103
CID 118223069
US9751873, Example 120
CID 118223105
US9751873, Example 106
CID 118223130
US9751873, Example 130
CID 118223131

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid (CID 118223109) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CC2COC2)C(=O)O)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid?
The InChIKey is RWPTXXDYNKQYGT-FZVNPLTNSA-N. The full InChI is InChI=1S/C24H27F2NO5S/c1-15-7-8-23(17-5-3-2-4-6-17)33(30,31)27(15)12-18-10-22(26)19(11-21(18)25)20(24(28)29)9-16-13-32-14-16/h2-6,10-11,15-16,20,23H,7-9,12-14H2,1H3,(H,28,29)/t15-,20?,23+/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid has a molecular weight of 479.55 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid is sourced from PubChem (CID 118223109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).