ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate

C16H16N2O4S — CID 661665

IUPACethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1/SC(CCO)C(=O)N1c1ccccc1
InChIInChI=1S/C16H16N2O4S/c1-2-22-16(21)12(10-17)15-18(11-6-4-3-5-7-11)14(20)13(23-15)8-9-19/h3-7,13,19H,2,8-9H2,1H3/b15-12+
InChIKeyQOUYCVPVIJHRFS-NTCAYCPXSA-N
MW332.38 g/mol
LogP1.82
Rot. Bonds5

About ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 661665) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate
PubChem CID661665
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Nameethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1/SC(CCO)C(=O)N1c1ccccc1
InChIInChI=1S/C16H16N2O4S/c1-2-22-16(21)12(10-17)15-18(11-6-4-3-5-7-11)14(20)13(23-15)8-9-19/h3-7,13,19H,2,8-9H2,1H3/b15-12+
InChIKeyQOUYCVPVIJHRFS-NTCAYCPXSA-N
XLogP1.82
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate (CID 661665) is ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=C1/SC(CCO)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is QOUYCVPVIJHRFS-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-2-22-16(21)12(10-17)15-18(11-6-4-3-5-7-11)14(20)13(23-15)8-9-19/h3-7,13,19H,2,8-9H2,1H3/b15-12+.
What are the key properties of ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 332.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[5-(2-hydroxyethyl)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 661665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).