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

C29H26N2O4S — CID 126149640

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

(5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126149640) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126149640
• Molecular Formula: C29H26N2O4S
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.16
• IUPAC Name: (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21
• InChI: InChI=1S/C29H26N2O4S/c1-34-25-13-7-8-14-26(25)35-18-17-30-20-22(23-11-5-6-12-24(23)30)19-27-28(32)31(29(33)36-27)16-15-21-9-3-2-4-10-21/h2-14,19-20H,15-18H2,1H3/b27-19-
• InChIKey: LXCOWSJVKKHLKA-DIBXZPPDSA-N
• XLogP: 6.01
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	6.01
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-phenylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126149640) is (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-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-phenylethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21.

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

The InChIKey is LXCOWSJVKKHLKA-DIBXZPPDSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-34-25-13-7-8-14-26(25)35-18-17-30-20-22(23-11-5-6-12-24(23)30)19-27-28(32)31(29(33)36-27)16-15-21-9-3-2-4-10-21/h2-14,19-20H,15-18H2,1H3/b27-19-.

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

(5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 498.60 g/mol, XLogP of 6.01, 9 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-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126149640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).