S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate

C21H16N2O4S — CID 88679337

IUPACS-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate
SMILESCSC(=O)/C(=C\c1ccccc1)N1CC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C21H16N2O4S/c1-28-21(27)16(11-13-7-3-2-4-8-13)22-12-17(20(22)26)23-18(24)14-9-5-6-10-15(14)19(23)25/h2-11,17H,12H2,1H3/b16-11+
InChIKeyZZPDMTRTZDWMDA-LFIBNONCSA-N
MW392.44 g/mol
LogP2.42
Rot. Bonds4

About S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate

S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate (PubChem CID 88679337) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate.

Molecular Properties

Compound NameS-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate
PubChem CID88679337
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC NameS-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate
SMILESCSC(=O)/C(=C\c1ccccc1)N1CC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C21H16N2O4S/c1-28-21(27)16(11-13-7-3-2-4-8-13)22-12-17(20(22)26)23-18(24)14-9-5-6-10-15(14)19(23)25/h2-11,17H,12H2,1H3/b16-11+
InChIKeyZZPDMTRTZDWMDA-LFIBNONCSA-N
XLogP2.42
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate?
The IUPAC name of S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate (CID 88679337) is S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate.
What is the SMILES notation for S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate?
The canonical SMILES for S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate is CSC(=O)/C(=C\c1ccccc1)N1CC(N2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate?
The InChIKey is ZZPDMTRTZDWMDA-LFIBNONCSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-28-21(27)16(11-13-7-3-2-4-8-13)22-12-17(20(22)26)23-18(24)14-9-5-6-10-15(14)19(23)25/h2-11,17H,12H2,1H3/b16-11+.
What are the key properties of S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate?
S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate has a molecular weight of 392.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate is sourced from PubChem (CID 88679337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).