(3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one

C25H22ClNOS — CID 11270096

IUPAC(3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one
SMILESC=CC[C@@]1(Sc2ccccc2)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNOS/c1-3-17-25(29-22-7-5-4-6-8-22)23(19-11-13-20(26)14-12-19)27(24(25)28)21-15-9-18(2)10-16-21/h3-16,23H,1,17H2,2H3/t23-,25+/m1/s1
InChIKeySREJQXZJRJAJQE-NOZRDPDXSA-N
MW419.98 g/mol
LogP6.84
Rot. Bonds6

About (3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one

(3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one (PubChem CID 11270096) has the molecular formula C25H22ClNOS and a molecular weight of 419.98 g/mol. Its IUPAC name is (3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one
PubChem CID11270096
Molecular FormulaC25H22ClNOS
Molecular Weight419.98 g/mol
Exact Mass419.11
IUPAC Name(3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one
SMILESC=CC[C@@]1(Sc2ccccc2)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNOS/c1-3-17-25(29-22-7-5-4-6-8-22)23(19-11-13-20(26)14-12-19)27(24(25)28)21-15-9-18(2)10-16-21/h3-16,23H,1,17H2,2H3/t23-,25+/m1/s1
InChIKeySREJQXZJRJAJQE-NOZRDPDXSA-N
XLogP6.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.98
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one
CID 11503513
(3R,4R)-3-chloro-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one
CID 11315951
1-(4-methylphenyl)-3,3,4-triphenylazetidin-2-one
CID 156769473
tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane
CID 134984632
1,2-bis(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774317
(1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione
CID 11640356
3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one
CID 141288135
(3R,4S)-3-ethenyl-3-(2-hydroxypropan-2-yl)-1,4-diphenylazetidin-2-one
CID 101377404
1-chloro-4-methylbenzene;styrene
CID 158372531
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 11842037
1-(4-chlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774338
(3R,4S)-3-[dimethyl(phenyl)silyl]oxy-1-(4-methoxyphenyl)-4-phenyl-3-prop-2-enylazetidin-2-one
CID 11812305

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one (CID 11270096) is (3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one is C=CC[C@@]1(Sc2ccccc2)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one?
The InChIKey is SREJQXZJRJAJQE-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H22ClNOS/c1-3-17-25(29-22-7-5-4-6-8-22)23(19-11-13-20(26)14-12-19)27(24(25)28)21-15-9-18(2)10-16-21/h3-16,23H,1,17H2,2H3/t23-,25+/m1/s1.
What are the key properties of (3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one?
(3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one has a molecular weight of 419.98 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one is sourced from PubChem (CID 11270096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).