ethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C17H20N2O4S — CID 2442166

IUPACethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/SCC(=O)N1CC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C17H20N2O4S/c1-4-23-17(22)8-16-19(15(21)10-24-16)9-14(20)18-13-7-11(2)5-6-12(13)3/h5-8H,4,9-10H2,1-3H3,(H,18,20)/b16-8+
InChIKeyGRJJYTYYBUHFAJ-LZYBPNLTSA-N
MW348.42 g/mol
LogP2.22
Rot. Bonds5

About ethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2442166) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2442166
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nameethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/SCC(=O)N1CC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C17H20N2O4S/c1-4-23-17(22)8-16-19(15(21)10-24-16)9-14(20)18-13-7-11(2)5-6-12(13)3/h5-8H,4,9-10H2,1-3H3,(H,18,20)/b16-8+
InChIKeyGRJJYTYYBUHFAJ-LZYBPNLTSA-N
XLogP2.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.22
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 (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2442166) is ethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1/SCC(=O)N1CC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of ethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is GRJJYTYYBUHFAJ-LZYBPNLTSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-4-23-17(22)8-16-19(15(21)10-24-16)9-14(20)18-13-7-11(2)5-6-12(13)3/h5-8H,4,9-10H2,1-3H3,(H,18,20)/b16-8+.
What are the key properties of ethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 348.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2442166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).