(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

C24H22Cl2N2O3S — CID 126249004

About (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126249004) has the molecular formula C24H22Cl2N2O3S and a molecular weight of 489.42 g/mol. Its IUPAC name is (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126249004
• Molecular Formula: C24H22Cl2N2O3S
• Molecular Weight: 489.42 g/mol
• Exact Mass: 488.07
• IUPAC Name: (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
• SMILES: COCCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O
• InChI: InChI=1S/C24H22Cl2N2O3S/c1-15-19(13-22-23(29)27(24(30)32-22)10-5-11-31-2)18-6-3-4-7-21(18)28(15)14-16-8-9-17(25)12-20(16)26/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3/b22-13+
• InChIKey: PEZUUDDFYRZXIM-LPYMAVHISA-N
• XLogP: 6.38
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126249004) is (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is COCCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O.

What is the InChIKey of (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is PEZUUDDFYRZXIM-LPYMAVHISA-N. The full InChI is InChI=1S/C24H22Cl2N2O3S/c1-15-19(13-22-23(29)27(24(30)32-22)10-5-11-31-2)18-6-3-4-7-21(18)28(15)14-16-8-9-17(25)12-20(16)26/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3/b22-13+.

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

(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 489.42 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126249004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).