3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione

C18H18N2O3S — CID 3145414

IUPAC3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(NC2SC(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H18N2O3S/c1-2-23-15-10-8-14(9-11-15)19-16-17(21)20(18(22)24-16)12-13-6-4-3-5-7-13/h3-11,16,19H,2,12H2,1H3
InChIKeyJXLMYAXVKLZYGE-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.72
Rot. Bonds6

About 3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione

3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione (PubChem CID 3145414) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione
PubChem CID3145414
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(NC2SC(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H18N2O3S/c1-2-23-15-10-8-14(9-11-15)19-16-17(21)20(18(22)24-16)12-13-6-4-3-5-7-13/h3-11,16,19H,2,12H2,1H3
InChIKeyJXLMYAXVKLZYGE-UHFFFAOYSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione (CID 3145414) is 3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione is CCOc1ccc(NC2SC(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione?
The InChIKey is JXLMYAXVKLZYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-2-23-15-10-8-14(9-11-15)19-16-17(21)20(18(22)24-16)12-13-6-4-3-5-7-13/h3-11,16,19H,2,12H2,1H3.
What are the key properties of 3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione?
3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione has a molecular weight of 342.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-ethoxyanilino)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3145414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).