1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one

C18H22N2O2S — CID 3049904

IUPAC1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSC1c1ccccc1.C=CN1CCCC1=O
InChIInChI=1S/C12H13NOS.C6H9NO/c1-2-11(14)13-8-9-15-12(13)10-6-4-3-5-7-10;1-2-7-5-3-4-6(7)8/h2-7,12H,1,8-9H2;2H,1,3-5H2
InChIKeyBHPSMSSUOMFQSE-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.20
Rot. Bonds3

About 1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one

1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one (PubChem CID 3049904) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one
PubChem CID3049904
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSC1c1ccccc1.C=CN1CCCC1=O
InChIInChI=1S/C12H13NOS.C6H9NO/c1-2-11(14)13-8-9-15-12(13)10-6-4-3-5-7-10;1-2-7-5-3-4-6(7)8/h2-7,12H,1,8-9H2;2H,1,3-5H2
InChIKeyBHPSMSSUOMFQSE-UHFFFAOYSA-N
XLogP3.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one?
The IUPAC name of 1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one (CID 3049904) is 1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one is C=CC(=O)N1CCSC1c1ccccc1.C=CN1CCCC1=O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one?
The InChIKey is BHPSMSSUOMFQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS.C6H9NO/c1-2-11(14)13-8-9-15-12(13)10-6-4-3-5-7-10;1-2-7-5-3-4-6(7)8/h2-7,12H,1,8-9H2;2H,1,3-5H2.
What are the key properties of 1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one?
1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one has a molecular weight of 330.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;1-(2-phenyl-1,3-thiazolidin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 3049904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).