(5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H25ClN2O3S — CID 126131045

About (5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126131045) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126131045
• Molecular Formula: C25H25ClN2O3S
• Molecular Weight: 469.01 g/mol
• Exact Mass: 468.13
• IUPAC Name: (5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccccc23)C1=O
• InChI: InChI=1S/C25H25ClN2O3S/c1-2-3-14-28-24(29)23(32-25(28)30)16-18-17-27(21-11-6-4-9-19(18)21)13-8-15-31-22-12-7-5-10-20(22)26/h4-7,9-12,16-17H,2-3,8,13-15H2,1H3/b23-16-
• InChIKey: CIOMYEUKPCPBLC-KQWNVCNZSA-N
• XLogP: 6.60
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.01
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126131045) is (5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3Cl)c3ccccc23)C1=O.

What is the InChIKey of (5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is CIOMYEUKPCPBLC-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-2-3-14-28-24(29)23(32-25(28)30)16-18-17-27(21-11-6-4-9-19(18)21)13-8-15-31-22-12-7-5-10-20(22)26/h4-7,9-12,16-17H,2-3,8,13-15H2,1H3/b23-16-.

What are the key properties of (5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 469.01 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butyl-5-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126131045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).