(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

C22H19ClN2O2S — CID 126217123

About (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126217123) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126217123
• Molecular Formula: C22H19ClN2O2S
• Molecular Weight: 410.93 g/mol
• Exact Mass: 410.09
• IUPAC Name: (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@@H](C)n1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21
• InChI: InChI=1S/C22H19ClN2O2S/c1-3-14(2)24-13-15(18-9-4-5-10-19(18)24)11-20-21(26)25(22(27)28-20)17-8-6-7-16(23)12-17/h4-14H,3H2,1-2H3/b20-11+/t14-/m1/s1
• InChIKey: LPQGECOZPDMNAF-XLTHYULKSA-N
• XLogP: 6.51
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.93
LogP ≤ 5	6.51
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-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126217123) is (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

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

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

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

The InChIKey is LPQGECOZPDMNAF-XLTHYULKSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-3-14(2)24-13-15(18-9-4-5-10-19(18)24)11-20-21(26)25(22(27)28-20)17-8-6-7-16(23)12-17/h4-14H,3H2,1-2H3/b20-11+/t14-/m1/s1.

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

(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 410.93 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126217123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).