(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C29H26N2O2S — CID 126152120

About (5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126152120) has the molecular formula C29H26N2O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is (5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126152120
• Molecular Formula: C29H26N2O2S
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.17
• IUPAC Name: (5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(Cn2cc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)c3ccccc32)c1
• InChI: InChI=1S/C29H26N2O2S/c1-21-9-7-12-23(17-21)19-30-20-24(25-14-5-6-15-26(25)30)18-27-28(32)31(29(33)34-27)16-8-13-22-10-3-2-4-11-22/h2-7,9-12,14-15,17-18,20H,8,13,16,19H2,1H3/b27-18+
• InChIKey: SAXZBXWHYLQQKO-OVVQPSECSA-N
• XLogP: 6.67
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126152120) is (5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is Cc1cccc(Cn2cc(/C=C3/SC(=O)N(CCCc4ccccc4)C3=O)c3ccccc32)c1.

What is the InChIKey of (5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is SAXZBXWHYLQQKO-OVVQPSECSA-N. The full InChI is InChI=1S/C29H26N2O2S/c1-21-9-7-12-23(17-21)19-30-20-24(25-14-5-6-15-26(25)30)18-27-28(32)31(29(33)34-27)16-8-13-22-10-3-2-4-11-22/h2-7,9-12,14-15,17-18,20H,8,13,16,19H2,1H3/b27-18+.

What are the key properties of (5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 466.61 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126152120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).