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

C24H25F2NO4S — CID 118227339

IUPACtert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(CC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C24H25F2NO4S/c1-14-21(29)22(30)23(15-8-6-5-7-9-15)32-27(14)13-17-11-18(25)16(10-19(17)26)12-20(28)31-24(2,3)4/h5-11,14,23H,12-13H2,1-4H3/t14-,23+/m0/s1
InChIKeyPQOIPZJLLJTCSB-LFVRLGFBSA-N
MW461.53 g/mol
LogP4.58
Rot. Bonds5

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

tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate (PubChem CID 118227339) has the molecular formula C24H25F2NO4S and a molecular weight of 461.53 g/mol. Its IUPAC name is tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
PubChem CID118227339
Molecular FormulaC24H25F2NO4S
Molecular Weight461.53 g/mol
Exact Mass461.15
IUPAC Nametert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(CC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C24H25F2NO4S/c1-14-21(29)22(30)23(15-8-6-5-7-9-15)32-27(14)13-17-11-18(25)16(10-19(17)26)12-20(28)31-24(2,3)4/h5-11,14,23H,12-13H2,1-4H3/t14-,23+/m0/s1
InChIKeyPQOIPZJLLJTCSB-LFVRLGFBSA-N
XLogP4.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US9751873, Example 118
CID 118223067
US9751873, Example 120
CID 118223105
US9751873, Example 106
CID 118223130
methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118222941
methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
CID 118222983
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
methyl 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223051
methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223053
diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate
CID 118223113
tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-thiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate
CID 118223146
methyl 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223165
4-[3-Fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid
CID 118225249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate (CID 118227339) is tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-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-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate is C[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(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-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The InChIKey is PQOIPZJLLJTCSB-LFVRLGFBSA-N. The full InChI is InChI=1S/C24H25F2NO4S/c1-14-21(29)22(30)23(15-8-6-5-7-9-15)32-27(14)13-17-11-18(25)16(10-19(17)26)12-20(28)31-24(2,3)4/h5-11,14,23H,12-13H2,1-4H3/t14-,23+/m0/s1.
What are the key properties of tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate has a molecular weight of 461.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate is sourced from PubChem (CID 118227339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).