ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate

C27H25NO4S — CID 11590704

IUPACethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C27H25NO4S/c1-3-32-26(30)27(33-23-12-8-5-9-13-23)24(19-14-20-10-6-4-7-11-20)28(25(27)29)21-15-17-22(31-2)18-16-21/h4-19,24H,3H2,1-2H3/b19-14+/t24-,27-/m0/s1
InChIKeyRSJCKDIAZNRJOC-QBYWRRCHSA-N
MW459.57 g/mol
LogP5.22
Rot. Bonds8

About ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate

ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate (PubChem CID 11590704) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate
PubChem CID11590704
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Nameethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C27H25NO4S/c1-3-32-26(30)27(33-23-12-8-5-9-13-23)24(19-14-20-10-6-4-7-11-20)28(25(27)29)21-15-17-22(31-2)18-16-21/h4-19,24H,3H2,1-2H3/b19-14+/t24-,27-/m0/s1
InChIKeyRSJCKDIAZNRJOC-QBYWRRCHSA-N
XLogP5.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate with MolForge

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Related Compounds

ethyl (2S,3S)-2-(furan-2-yl)-1-(4-methoxyphenyl)-4-oxo-3-phenylsulfanylazetidine-3-carboxylate
CID 11502727
(2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidine-2-carbaldehyde
CID 102380685
methyl 2-[1-(4-methoxyphenyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl]propanoate
CID 24970409
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
CID 11538952
3-methoxy-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 14738029
(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 101007675
tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212305
ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate
CID 102341028
ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate
CID 102316122
methyl 4-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]butanoate
CID 102264161

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate (CID 11590704) is ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate is CCOC(=O)[C@@]1(Sc2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate?
The InChIKey is RSJCKDIAZNRJOC-QBYWRRCHSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-3-32-26(30)27(33-23-12-8-5-9-13-23)24(19-14-20-10-6-4-7-11-20)28(25(27)29)21-15-17-22(31-2)18-16-21/h4-19,24H,3H2,1-2H3/b19-14+/t24-,27-/m0/s1.
What are the key properties of ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate?
ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate is sourced from PubChem (CID 11590704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).