3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C20H22N2O3S — CID 3479430

About 3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3479430) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 3479430
• Molecular Formula: C20H22N2O3S
• Molecular Weight: 370.47 g/mol
• Exact Mass: 370.14
• IUPAC Name: 3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCc1ccc(NCN2C(=O)SC(=Cc3ccc(C)o3)C2=O)cc1
• InChI: InChI=1S/C20H22N2O3S/c1-3-4-5-15-7-9-16(10-8-15)21-13-22-19(23)18(26-20(22)24)12-17-11-6-14(2)25-17/h6-12,21H,3-5,13H2,1-2H3
• InChIKey: WLWGNYLRUNNMJK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 3479430) is 3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCc1ccc(NCN2C(=O)SC(=Cc3ccc(C)o3)C2=O)cc1.

What is the InChIKey of 3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is WLWGNYLRUNNMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-4-5-15-7-9-16(10-8-15)21-13-22-19(23)18(26-20(22)24)12-17-11-6-14(2)25-17/h6-12,21H,3-5,13H2,1-2H3.

What are the key properties of 3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 370.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-butylanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3479430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).