(5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione

C25H26N2O4S — CID 126146489

About (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126146489) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126146489
• Molecular Formula: C25H26N2O4S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.16
• IUPAC Name: (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)c2ccccc21
• InChI: InChI=1S/C25H26N2O4S/c1-17(2)15-27-24(28)23(32-25(27)29)14-18-16-26(20-9-5-4-8-19(18)20)12-13-31-22-11-7-6-10-21(22)30-3/h4-11,14,16-17H,12-13,15H2,1-3H3/b23-14-
• InChIKey: GDVLHOPEMFTKTD-UCQKPKSFSA-N
• XLogP: 5.42
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (CID 126146489) is (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)c2ccccc21.

What is the InChIKey of (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is GDVLHOPEMFTKTD-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-17(2)15-27-24(28)23(32-25(27)29)14-18-16-26(20-9-5-4-8-19(18)20)12-13-31-22-11-7-6-10-21(22)30-3/h4-11,14,16-17H,12-13,15H2,1-3H3/b23-14-.

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

(5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 450.56 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126146489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).