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

C28H24N2O2S — CID 126206445

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

(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126206445) has the molecular formula C28H24N2O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is (5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126206445
• Molecular Formula: C28H24N2O2S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.16
• IUPAC Name: (5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C28H24N2O2S/c1-20-11-13-22(14-12-20)18-29-19-23(24-9-5-6-10-25(24)29)17-26-27(31)30(28(32)33-26)16-15-21-7-3-2-4-8-21/h2-14,17,19H,15-16,18H2,1H3/b26-17-
• InChIKey: HCJINUMTUBYDDQ-ONUIUJJFSA-N
• XLogP: 6.28
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	6.28
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 (5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126206445) is (5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)c3ccccc32)cc1.

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

The InChIKey is HCJINUMTUBYDDQ-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H24N2O2S/c1-20-11-13-22(14-12-20)18-29-19-23(24-9-5-6-10-25(24)29)17-26-27(31)30(28(32)33-26)16-15-21-7-3-2-4-8-21/h2-14,17,19H,15-16,18H2,1H3/b26-17-.

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

(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 452.58 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126206445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).