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

C21H17ClN2O2S — CID 126221370

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

(5E)-3-(3-chlorophenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126221370) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126221370
• Molecular Formula: C21H17ClN2O2S
• Molecular Weight: 396.90 g/mol
• Exact Mass: 396.07
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)n1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21
• InChI: InChI=1S/C21H17ClN2O2S/c1-13(2)23-12-14(17-8-3-4-9-18(17)23)10-19-20(25)24(21(26)27-19)16-7-5-6-15(22)11-16/h3-13H,1-2H3/b19-10+
• InChIKey: XUBFARCGLGEWII-VXLYETTFSA-N
• XLogP: 6.12
• 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	396.90
LogP ≤ 5	6.12
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-(3-chlorophenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126221370) is (5E)-3-(3-chlorophenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is CC(C)n1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21.

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

The InChIKey is XUBFARCGLGEWII-VXLYETTFSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-13(2)23-12-14(17-8-3-4-9-18(17)23)10-19-20(25)24(21(26)27-19)16-7-5-6-15(22)11-16/h3-13H,1-2H3/b19-10+.

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

(5E)-3-(3-chlorophenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 396.90 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126221370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).