ethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate

C9H11NO4S2 — CID 5043898

IUPACethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1SC(=S)N(CC)C1=O
InChIInChI=1S/C9H11NO4S2/c1-3-10-7(12)6(16-9(10)15)5(11)8(13)14-4-2/h6H,3-4H2,1-2H3
InChIKeySJZUXYVPYAYSIR-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.37
Rot. Bonds4

About ethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate

ethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate (PubChem CID 5043898) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate
PubChem CID5043898
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Nameethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1SC(=S)N(CC)C1=O
InChIInChI=1S/C9H11NO4S2/c1-3-10-7(12)6(16-9(10)15)5(11)8(13)14-4-2/h6H,3-4H2,1-2H3
InChIKeySJZUXYVPYAYSIR-UHFFFAOYSA-N
XLogP0.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate (CID 5043898) is ethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate is CCOC(=O)C(=O)C1SC(=S)N(CC)C1=O.
What is the InChIKey of ethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate?
The InChIKey is SJZUXYVPYAYSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S2/c1-3-10-7(12)6(16-9(10)15)5(11)8(13)14-4-2/h6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate?
ethyl 2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate has a molecular weight of 261.32 g/mol, XLogP of 0.37, 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-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-2-oxoacetate is sourced from PubChem (CID 5043898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).