ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate

C14H12N2O5S4 — CID 91227566

IUPACethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate
SMILESCCOC(=O)C1(CSc2nccs2)OC(=O)C(=O)C1Sc1nccs1
InChIInChI=1S/C14H12N2O5S4/c1-2-20-11(19)14(7-24-12-15-3-5-22-12)9(8(17)10(18)21-14)25-13-16-4-6-23-13/h3-6,9H,2,7H2,1H3
InChIKeyBUWSDEKQNCNDBT-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.28
Rot. Bonds7

About ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate

ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate (PubChem CID 91227566) has the molecular formula C14H12N2O5S4 and a molecular weight of 416.53 g/mol. Its IUPAC name is ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate
PubChem CID91227566
Molecular FormulaC14H12N2O5S4
Molecular Weight416.53 g/mol
Exact Mass415.96
IUPAC Nameethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate
SMILESCCOC(=O)C1(CSc2nccs2)OC(=O)C(=O)C1Sc1nccs1
InChIInChI=1S/C14H12N2O5S4/c1-2-20-11(19)14(7-24-12-15-3-5-22-12)9(8(17)10(18)21-14)25-13-16-4-6-23-13/h3-6,9H,2,7H2,1H3
InChIKeyBUWSDEKQNCNDBT-UHFFFAOYSA-N
XLogP2.28
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate?
The IUPAC name of ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate (CID 91227566) is ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate.
What is the SMILES notation for ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate?
The canonical SMILES for ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate is CCOC(=O)C1(CSc2nccs2)OC(=O)C(=O)C1Sc1nccs1.
What is the InChIKey of ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate?
The InChIKey is BUWSDEKQNCNDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S4/c1-2-20-11(19)14(7-24-12-15-3-5-22-12)9(8(17)10(18)21-14)25-13-16-4-6-23-13/h3-6,9H,2,7H2,1H3.
What are the key properties of ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate?
ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dioxo-3-(1,3-thiazol-2-ylsulfanyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)oxolane-2-carboxylate is sourced from PubChem (CID 91227566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).