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

C25H18N2O4S2 — CID 25211749

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

(5Z)-5-[[4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 25211749) has the molecular formula C25H18N2O4S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is (5Z)-5-[[4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 25211749
• Molecular Formula: C25H18N2O4S2
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.07
• IUPAC Name: (5Z)-5-[[4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cccc(OC)c1-c1ccc(-c2ccnc3ccc(/C=C4\SC(=O)NC4=O)cc23)s1
• InChI: InChI=1S/C25H18N2O4S2/c1-30-18-4-3-5-19(31-2)23(18)21-9-8-20(32-21)15-10-11-26-17-7-6-14(12-16(15)17)13-22-24(28)27-25(29)33-22/h3-13H,1-2H3,(H,27,28,29)/b22-13-
• InChIKey: AYBHCJMXTMHCCP-XKZIYDEJSA-N
• XLogP: 5.97
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5Z)-5-[[4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 25211749) is (5Z)-5-[[4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(OC)c1-c1ccc(-c2ccnc3ccc(/C=C4\SC(=O)NC4=O)cc23)s1.

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

The InChIKey is AYBHCJMXTMHCCP-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H18N2O4S2/c1-30-18-4-3-5-19(31-2)23(18)21-9-8-20(32-21)15-10-11-26-17-7-6-14(12-16(15)17)13-22-24(28)27-25(29)33-22/h3-13H,1-2H3,(H,27,28,29)/b22-13-.

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

(5Z)-5-[[4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 474.56 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 25211749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).