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

C23H21ClN2O2S — CID 126030938

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

(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126030938) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126030938
• Molecular Formula: C23H21ClN2O2S
• Molecular Weight: 424.95 g/mol
• Exact Mass: 424.10
• IUPAC Name: (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: Cc1c(/C=C2/SC(=O)N(C(C)C)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C23H21ClN2O2S/c1-14(2)26-22(27)21(29-23(26)28)12-19-15(3)25(20-7-5-4-6-18(19)20)13-16-8-10-17(24)11-9-16/h4-12,14H,13H2,1-3H3/b21-12+
• InChIKey: RCWGUPMMGIFERI-CIAFOILYSA-N
• XLogP: 6.10
• 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	424.95
LogP ≤ 5	6.10
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)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126030938) is (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is Cc1c(/C=C2/SC(=O)N(C(C)C)C2=O)c2ccccc2n1Cc1ccc(Cl)cc1.

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

The InChIKey is RCWGUPMMGIFERI-CIAFOILYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-14(2)26-22(27)21(29-23(26)28)12-19-15(3)25(20-7-5-4-6-18(19)20)13-16-8-10-17(24)11-9-16/h4-12,14H,13H2,1-3H3/b21-12+.

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

(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 424.95 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126030938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).