[(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate

C17H14FNO3S — CID 16726903

IUPAC[(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(Sc2ccccc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H14FNO3S/c1-11(20)22-16-15(12-7-9-13(18)10-8-12)19(17(16)21)23-14-5-3-2-4-6-14/h2-10,15-16H,1H3/t15-,16-/m0/s1
InChIKeyCATSDVODSZQAQS-HOTGVXAUSA-N
MW331.37 g/mol
LogP3.35
Rot. Bonds4

About [(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate

[(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate (PubChem CID 16726903) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is [(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate
PubChem CID16726903
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name[(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(Sc2ccccc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H14FNO3S/c1-11(20)22-16-15(12-7-9-13(18)10-8-12)19(17(16)21)23-14-5-3-2-4-6-14/h2-10,15-16H,1H3/t15-,16-/m0/s1
InChIKeyCATSDVODSZQAQS-HOTGVXAUSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-2-(4-methylphenyl)-4-oxo-3-azetidinyl acetate
CID 4231036
(Z)-2-[[(2R,3S)-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
CID 134140894
(3R,4S)-3-methoxy-1-methylsulfanyl-4-phenylazetidin-2-one
CID 9834446
(3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one
CID 44586753
(3R,4S)-3-methoxy-1-methylsulfanyl-4-(3,4,5-trifluorophenyl)azetidin-2-one
CID 44586754
(3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,4,5-trifluorophenyl)azetidin-2-one
CID 44586755
[(3R,4S)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate
CID 44586815
[(3S,4R)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate
CID 44586851
(3R,4S)-4-(2-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 44587288
(3R,4S)-4-(3-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 44587308
(3R,4S)-4-(4-fluorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 44587309
ethyl (E)-2-[[(2R,3S)-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
CID 134151932

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate (CID 16726903) is [(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate is CC(=O)O[C@@H]1C(=O)N(Sc2ccccc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of [(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate?
The InChIKey is CATSDVODSZQAQS-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H14FNO3S/c1-11(20)22-16-15(12-7-9-13(18)10-8-12)19(17(16)21)23-14-5-3-2-4-6-14/h2-10,15-16H,1H3/t15-,16-/m0/s1.
What are the key properties of [(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate?
[(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate has a molecular weight of 331.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(4-fluorophenyl)-4-oxo-1-phenylsulfanylazetidin-3-yl] acetate is sourced from PubChem (CID 16726903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).