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

C26H20N2O3S2 — CID 25211748

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

(5E)-5-[[4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 25211748) has the molecular formula C26H20N2O3S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (5E)-5-[[4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 25211748
• Molecular Formula: C26H20N2O3S2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.09
• IUPAC Name: (5E)-5-[[4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)Oc1cccc(-c2ccc(-c3ccnc4ccc(/C=C5/SC(=O)NC5=O)cc34)s2)c1
• InChI: InChI=1S/C26H20N2O3S2/c1-15(2)31-18-5-3-4-17(14-18)22-8-9-23(32-22)19-10-11-27-21-7-6-16(12-20(19)21)13-24-25(29)28-26(30)33-24/h3-15H,1-2H3,(H,28,29,30)/b24-13+
• InChIKey: MCEWPPORWQCMOB-ZMOGYAJESA-N
• XLogP: 6.74
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	6.74
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-propan-2-yloxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 25211748) is (5E)-5-[[4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)Oc1cccc(-c2ccc(-c3ccnc4ccc(/C=C5/SC(=O)NC5=O)cc34)s2)c1.

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

The InChIKey is MCEWPPORWQCMOB-ZMOGYAJESA-N. The full InChI is InChI=1S/C26H20N2O3S2/c1-15(2)31-18-5-3-4-17(14-18)22-8-9-23(32-22)19-10-11-27-21-7-6-16(12-20(19)21)13-24-25(29)28-26(30)33-24/h3-15H,1-2H3,(H,28,29,30)/b24-13+.

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

(5E)-5-[[4-[5-(3-propan-2-yloxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 472.59 g/mol, XLogP of 6.74, 5 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-propan-2-yloxyphenyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 25211748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).