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

C25H14N2O3S2 — CID 25212049

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

(5E)-5-[[4-[5-[2-(3-hydroxyphenyl)ethynyl]thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 25212049) has the molecular formula C25H14N2O3S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (5E)-5-[[4-[5-[2-(3-hydroxyphenyl)ethynyl]thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[5-[2-(3-hydroxyphenyl)ethynyl]thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 25212049
• Molecular Formula: C25H14N2O3S2
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.04
• IUPAC Name: (5E)-5-[[4-[5-[2-(3-hydroxyphenyl)ethynyl]thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C\c2ccc3nccc(-c4ccc(C#Cc5cccc(O)c5)s4)c3c2)S1
• InChI: InChI=1S/C25H14N2O3S2/c28-17-3-1-2-15(12-17)4-6-18-7-9-22(31-18)19-10-11-26-21-8-5-16(13-20(19)21)14-23-24(29)27-25(30)32-23/h1-3,5,7-14,28H,(H,27,29,30)/b23-14+
• InChIKey: ZMFVAUBGEZCMJN-OEAKJJBVSA-N
• XLogP: 5.39
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[4-[5-[2-(3-hydroxyphenyl)ethynyl]thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 25212049) is (5E)-5-[[4-[5-[2-(3-hydroxyphenyl)ethynyl]thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[4-[5-[2-(3-hydroxyphenyl)ethynyl]thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc3nccc(-c4ccc(C#Cc5cccc(O)c5)s4)c3c2)S1.

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

The InChIKey is ZMFVAUBGEZCMJN-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H14N2O3S2/c28-17-3-1-2-15(12-17)4-6-18-7-9-22(31-18)19-10-11-26-21-8-5-16(13-20(19)21)14-23-24(29)27-25(30)32-23/h1-3,5,7-14,28H,(H,27,29,30)/b23-14+.

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

(5E)-5-[[4-[5-[2-(3-hydroxyphenyl)ethynyl]thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 454.53 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[5-[2-(3-hydroxyphenyl)ethynyl]thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 25212049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).