tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate

C24H29F2NO4S — CID 118223105

IUPACtert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(CC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C24H29F2NO4S/c1-16-10-11-22(17-8-6-5-7-9-17)32(29,30)27(16)15-19-13-20(25)18(12-21(19)26)14-23(28)31-24(2,3)4/h5-9,12-13,16,22H,10-11,14-15H2,1-4H3/t16-,22+/m0/s1
InChIKeySVNRXXQILNJORR-KSFYIVLOSA-N
MW465.56 g/mol
LogP4.90
Rot. Bonds5

About tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate

tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate (PubChem CID 118223105) has the molecular formula C24H29F2NO4S and a molecular weight of 465.56 g/mol. Its IUPAC name is tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
PubChem CID118223105
Molecular FormulaC24H29F2NO4S
Molecular Weight465.56 g/mol
Exact Mass465.18
IUPAC Nametert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(CC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C24H29F2NO4S/c1-16-10-11-22(17-8-6-5-7-9-17)32(29,30)27(16)15-19-13-20(25)18(12-21(19)26)14-23(28)31-24(2,3)4/h5-9,12-13,16,22H,10-11,14-15H2,1-4H3/t16-,22+/m0/s1
InChIKeySVNRXXQILNJORR-KSFYIVLOSA-N
XLogP4.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate (CID 118223105) is tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(CC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The InChIKey is SVNRXXQILNJORR-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H29F2NO4S/c1-16-10-11-22(17-8-6-5-7-9-17)32(29,30)27(16)15-19-13-20(25)18(12-21(19)26)14-23(28)31-24(2,3)4/h5-9,12-13,16,22H,10-11,14-15H2,1-4H3/t16-,22+/m0/s1.
What are the key properties of tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate has a molecular weight of 465.56 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate is sourced from PubChem (CID 118223105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).