2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate

C16H17NO5S — CID 7503813

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccccc1
InChIInChI=1S/C16H17NO5S/c1-2-21-15(19)10-14-17(13(18)11-23-14)8-9-22-16(20)12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3/b14-10-
InChIKeyXHPQULIOJKTWSR-UVTDQMKNSA-N
MW335.38 g/mol
LogP1.82
Rot. Bonds6

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate (PubChem CID 7503813) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate
PubChem CID7503813
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccccc1
InChIInChI=1S/C16H17NO5S/c1-2-21-15(19)10-14-17(13(18)11-23-14)8-9-22-16(20)12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3/b14-10-
InChIKeyXHPQULIOJKTWSR-UVTDQMKNSA-N
XLogP1.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate 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 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate (CID 7503813) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccccc1.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate?
The InChIKey is XHPQULIOJKTWSR-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-2-21-15(19)10-14-17(13(18)11-23-14)8-9-22-16(20)12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3/b14-10-.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate has a molecular weight of 335.38 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl benzoate is sourced from PubChem (CID 7503813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).