5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione

C22H14N2O3S2 — CID 3731912

About 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione

5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 3731912) has the molecular formula C22H14N2O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 3731912
• Molecular Formula: C22H14N2O3S2
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.04
• IUPAC Name: 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(N2C(=O)SC(=Cc3ccc(-c4nc5ccccc5s4)o3)C2=O)c1
• InChI: InChI=1S/C22H14N2O3S2/c1-13-5-4-6-14(11-13)24-21(25)19(29-22(24)26)12-15-9-10-17(27-15)20-23-16-7-2-3-8-18(16)28-20/h2-12H,1H3
• InChIKey: JUZQBXWZIHVNIU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 63.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione (CID 3731912) is 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione is Cc1cccc(N2C(=O)SC(=Cc3ccc(-c4nc5ccccc5s4)o3)C2=O)c1.

What is the InChIKey of 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is JUZQBXWZIHVNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3S2/c1-13-5-4-6-14(11-13)24-21(25)19(29-22(24)26)12-15-9-10-17(27-15)20-23-16-7-2-3-8-18(16)28-20/h2-12H,1H3.

What are the key properties of 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione?

5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 418.50 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3731912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).