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

C21H16N2O4S — CID 86736764

IUPACO-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate
SMILESCOC(=S)C(=Cc1ccccc1)N1CC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C21H16N2O4S/c1-27-21(28)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
InChIKeyYHQUCLNPVKCQJC-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.51
Rot. Bonds4

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

O-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate (PubChem CID 86736764) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is O-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate.

Molecular Properties

Compound NameO-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate
PubChem CID86736764
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC NameO-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate
SMILESCOC(=S)C(=Cc1ccccc1)N1CC(N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C21H16N2O4S/c1-27-21(28)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
InChIKeyYHQUCLNPVKCQJC-UHFFFAOYSA-N
XLogP2.51
TPSA66.92 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 ≤ 52.51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate?
The IUPAC name of O-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate (CID 86736764) is O-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate.
What is the SMILES notation for O-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate?
The canonical SMILES for O-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate is COC(=S)C(=Cc1ccccc1)N1CC(N2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of O-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate?
The InChIKey is YHQUCLNPVKCQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-27-21(28)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.
What are the key properties of O-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate?
O-methyl 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 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-phenylprop-2-enethioate is sourced from PubChem (CID 86736764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).