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

C24H16N2O3S2 — CID 25212048

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

(5E)-5-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 25212048) has the molecular formula C24H16N2O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (5E)-5-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 25212048
• Molecular Formula: C24H16N2O3S2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.06
• IUPAC Name: (5E)-5-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cccc(-c2ccc(-c3ccnc4ccc(/C=C5/SC(=O)NC5=O)cc34)s2)c1
• InChI: InChI=1S/C24H16N2O3S2/c1-29-16-4-2-3-15(13-16)20-7-8-21(30-20)17-9-10-25-19-6-5-14(11-18(17)19)12-22-23(27)26-24(28)31-22/h2-13H,1H3,(H,26,27,28)/b22-12+
• InChIKey: LREHZXHLOYFJJV-WSDLNYQXSA-N
• XLogP: 5.96
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
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 (5E)-5-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 25212048) is (5E)-5-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(-c2ccc(-c3ccnc4ccc(/C=C5/SC(=O)NC5=O)cc34)s2)c1.

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

The InChIKey is LREHZXHLOYFJJV-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H16N2O3S2/c1-29-16-4-2-3-15(13-16)20-7-8-21(30-20)17-9-10-25-19-6-5-14(11-18(17)19)12-22-23(27)26-24(28)31-22/h2-13H,1H3,(H,26,27,28)/b22-12+.

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

(5E)-5-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 444.54 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 25212048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).