(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

C20H14Cl2N2O2S — CID 124666264

About (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124666264) has the molecular formula C20H14Cl2N2O2S and a molecular weight of 417.32 g/mol. Its IUPAC name is (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124666264
• Molecular Formula: C20H14Cl2N2O2S
• Molecular Weight: 417.32 g/mol
• Exact Mass: 416.02
• IUPAC Name: (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cn1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)c2ccccc21
• InChI: InChI=1S/C20H14Cl2N2O2S/c1-23-10-12(13-5-2-3-8-17(13)23)9-18-19(25)24(20(26)27-18)11-14-15(21)6-4-7-16(14)22/h2-10H,11H2,1H3/b18-9+
• InChIKey: ZFGJYXBVDOUMSO-GIJQJNRQSA-N
• XLogP: 5.72
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.32
LogP ≤ 5	5.72
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)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124666264) is (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cn1cc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)c2ccccc21.

What is the InChIKey of (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZFGJYXBVDOUMSO-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2S/c1-23-10-12(13-5-2-3-8-17(13)23)9-18-19(25)24(20(26)27-18)11-14-15(21)6-4-7-16(14)22/h2-10H,11H2,1H3/b18-9+.

What are the key properties of (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 417.32 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124666264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).