ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate

C18H22N2O3S — CID 6446061

IUPACethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/SC(c2ccccc2)(N2CCCC2)C(=O)N1C
InChIInChI=1S/C18H22N2O3S/c1-3-23-16(21)13-15-19(2)17(22)18(24-15,20-11-7-8-12-20)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/b15-13+
InChIKeyFMGJEOWBUGUICE-FYWRMAATSA-N
MW346.45 g/mol
LogP2.54
Rot. Bonds4

About ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate

ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate (PubChem CID 6446061) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate
PubChem CID6446061
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/SC(c2ccccc2)(N2CCCC2)C(=O)N1C
InChIInChI=1S/C18H22N2O3S/c1-3-23-16(21)13-15-19(2)17(22)18(24-15,20-11-7-8-12-20)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/b15-13+
InChIKeyFMGJEOWBUGUICE-FYWRMAATSA-N
XLogP2.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate (CID 6446061) is ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate is CCOC(=O)/C=C1/SC(c2ccccc2)(N2CCCC2)C(=O)N1C.
What is the InChIKey of ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate?
The InChIKey is FMGJEOWBUGUICE-FYWRMAATSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-23-16(21)13-15-19(2)17(22)18(24-15,20-11-7-8-12-20)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/b15-13+.
What are the key properties of ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate?
ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate has a molecular weight of 346.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate is sourced from PubChem (CID 6446061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).