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

C22H18Cl2N2O2S — CID 124664810

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

(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124664810) has the molecular formula C22H18Cl2N2O2S and a molecular weight of 445.37 g/mol. Its IUPAC name is (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124664810
• Molecular Formula: C22H18Cl2N2O2S
• Molecular Weight: 445.37 g/mol
• Exact Mass: 444.05
• IUPAC Name: (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)n1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c2ccccc21
• InChI: InChI=1S/C22H18Cl2N2O2S/c1-13(2)25-12-15(17-5-3-4-6-19(17)25)9-20-21(27)26(22(28)29-20)11-14-7-8-16(23)10-18(14)24/h3-10,12-13H,11H2,1-2H3/b20-9+
• InChIKey: SAFKXABUKYHTEL-AWQFTUOYSA-N
• XLogP: 6.77
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.37
LogP ≤ 5	6.77
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-[(2,4-dichlorophenyl)methyl]-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124664810) is (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is CC(C)n1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)c2ccccc21.

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

The InChIKey is SAFKXABUKYHTEL-AWQFTUOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2S/c1-13(2)25-12-15(17-5-3-4-6-19(17)25)9-20-21(27)26(22(28)29-20)11-14-7-8-16(23)10-18(14)24/h3-10,12-13H,11H2,1-2H3/b20-9+.

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

(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 445.37 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).