ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate

C14H21NO4S — CID 20617953

IUPACethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate
SMILESCCOC(=O)/C(C(=O)C(C)(C)C)=C1\SCC(=O)N1CC
InChIInChI=1S/C14H21NO4S/c1-6-15-9(16)8-20-12(15)10(13(18)19-7-2)11(17)14(3,4)5/h6-8H2,1-5H3/b12-10-
InChIKeyLHLSCNBLOYZREE-BENRWUELSA-N
MW299.39 g/mol
LogP1.97
Rot. Bonds4

About ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate

ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate (PubChem CID 20617953) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate
PubChem CID20617953
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nameethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate
SMILESCCOC(=O)/C(C(=O)C(C)(C)C)=C1\SCC(=O)N1CC
InChIInChI=1S/C14H21NO4S/c1-6-15-9(16)8-20-12(15)10(13(18)19-7-2)11(17)14(3,4)5/h6-8H2,1-5H3/b12-10-
InChIKeyLHLSCNBLOYZREE-BENRWUELSA-N
XLogP1.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate
CID 23558254
Ethyl 2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate
CID 73686354
Ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate
CID 74062516

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate?
The IUPAC name of ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate (CID 20617953) is ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate is CCOC(=O)/C(C(=O)C(C)(C)C)=C1\SCC(=O)N1CC.
What is the InChIKey of ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate?
The InChIKey is LHLSCNBLOYZREE-BENRWUELSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-6-15-9(16)8-20-12(15)10(13(18)19-7-2)11(17)14(3,4)5/h6-8H2,1-5H3/b12-10-.
What are the key properties of ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate?
ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate has a molecular weight of 299.39 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 20617953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).