(5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H12N2O2S2 — CID 25211645

About (5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 25211645) has the molecular formula C21H12N2O2S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 25211645
• Molecular Formula: C21H12N2O2S2
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.03
• IUPAC Name: (5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C\c2ccc3nccc(-c4cc5ccccc5s4)c3c2)S1
• InChI: InChI=1S/C21H12N2O2S2/c24-20-19(27-21(25)23-20)10-12-5-6-16-15(9-12)14(7-8-22-16)18-11-13-3-1-2-4-17(13)26-18/h1-11H,(H,23,24,25)/b19-10+
• InChIKey: BQRWREILDWROJD-VXLYETTFSA-N
• XLogP: 5.44
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	5.44
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 (5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 25211645) is (5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc3nccc(-c4cc5ccccc5s4)c3c2)S1.

What is the InChIKey of (5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is BQRWREILDWROJD-VXLYETTFSA-N. The full InChI is InChI=1S/C21H12N2O2S2/c24-20-19(27-21(25)23-20)10-12-5-6-16-15(9-12)14(7-8-22-16)18-11-13-3-1-2-4-17(13)26-18/h1-11H,(H,23,24,25)/b19-10+.

What are the key properties of (5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 388.47 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(1-benzothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 25211645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).