ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C15H17NO4S — CID 3901556

IUPACethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=C1SCC(=O)N1CC(O)c1ccccc1
InChIInChI=1S/C15H17NO4S/c1-2-20-15(19)8-14-16(13(18)10-21-14)9-12(17)11-6-4-3-5-7-11/h3-8,12,17H,2,9-10H2,1H3
InChIKeyFTCFLGMLZBXRDL-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.70
Rot. Bonds5

About ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 3901556) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID3901556
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Nameethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=C1SCC(=O)N1CC(O)c1ccccc1
InChIInChI=1S/C15H17NO4S/c1-2-20-15(19)8-14-16(13(18)10-21-14)9-12(17)11-6-4-3-5-7-11/h3-8,12,17H,2,9-10H2,1H3
InChIKeyFTCFLGMLZBXRDL-UHFFFAOYSA-N
XLogP1.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 3901556) is ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C=C1SCC(=O)N1CC(O)c1ccccc1.
What is the InChIKey of ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is FTCFLGMLZBXRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-2-20-15(19)8-14-16(13(18)10-21-14)9-12(17)11-6-4-3-5-7-11/h3-8,12,17H,2,9-10H2,1H3.
What are the key properties of ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 307.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 3901556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).