ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate

C15H21NO4S — CID 74062516

IUPACethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate
SMILESC=c1sc(=C(C(=O)OCC)C(=O)C(C)(C)C)n(CC)c1=O
InChIInChI=1S/C15H21NO4S/c1-7-16-12(18)9(3)21-13(16)10(14(19)20-8-2)11(17)15(4,5)6/h3,7-8H2,1-2,4-6H3
InChIKeyKTGPEDKJOLRXOY-UHFFFAOYSA-N
MW311.40 g/mol
LogP0.67
Rot. Bonds4

About ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate

ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate (PubChem CID 74062516) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate
PubChem CID74062516
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate
SMILESC=c1sc(=C(C(=O)OCC)C(=O)C(C)(C)C)n(CC)c1=O
InChIInChI=1S/C15H21NO4S/c1-7-16-12(18)9(3)21-13(16)10(14(19)20-8-2)11(17)15(4,5)6/h3,7-8H2,1-2,4-6H3
InChIKeyKTGPEDKJOLRXOY-UHFFFAOYSA-N
XLogP0.67
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate?
The IUPAC name of ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate (CID 74062516) is ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate is C=c1sc(=C(C(=O)OCC)C(=O)C(C)(C)C)n(CC)c1=O.
What is the InChIKey of ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate?
The InChIKey is KTGPEDKJOLRXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-7-16-12(18)9(3)21-13(16)10(14(19)20-8-2)11(17)15(4,5)6/h3,7-8H2,1-2,4-6H3.
What are the key properties of ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate?
ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate has a molecular weight of 311.40 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethyl-5-methylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 74062516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).