3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C14H16N2O3S — CID 3377241

IUPAC3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(C=C2SC(=O)N(CCN)C2=O)cc1
InChIInChI=1S/C14H16N2O3S/c1-2-19-11-5-3-10(4-6-11)9-12-13(17)16(8-7-15)14(18)20-12/h3-6,9H,2,7-8,15H2,1H3
InChIKeyNBJOUCGADPALIB-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.08
Rot. Bonds5

About 3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3377241) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3377241
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(C=C2SC(=O)N(CCN)C2=O)cc1
InChIInChI=1S/C14H16N2O3S/c1-2-19-11-5-3-10(4-6-11)9-12-13(17)16(8-7-15)14(18)20-12/h3-6,9H,2,7-8,15H2,1H3
InChIKeyNBJOUCGADPALIB-UHFFFAOYSA-N
XLogP2.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 3377241) is 3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1ccc(C=C2SC(=O)N(CCN)C2=O)cc1.
What is the InChIKey of 3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NBJOUCGADPALIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-19-11-5-3-10(4-6-11)9-12-13(17)16(8-7-15)14(18)20-12/h3-6,9H,2,7-8,15H2,1H3.
What are the key properties of 3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 292.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3377241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).