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

C30H28N2O4S — CID 126140771

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

(5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126140771) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126140771
• Molecular Formula: C30H28N2O4S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.18
• IUPAC Name: (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21
• InChI: InChI=1S/C30H28N2O4S/c1-35-26-15-7-8-16-27(26)36-19-18-31-21-23(24-13-5-6-14-25(24)31)20-28-29(33)32(30(34)37-28)17-9-12-22-10-3-2-4-11-22/h2-8,10-11,13-16,20-21H,9,12,17-19H2,1H3/b28-20-
• InChIKey: TXSHOPFAUZILLN-RRAHZORUSA-N
• XLogP: 6.40
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	6.40
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-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126140771) is (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is COc1ccccc1OCCn1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21.

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

The InChIKey is TXSHOPFAUZILLN-RRAHZORUSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-35-26-15-7-8-16-27(26)36-19-18-31-21-23(24-13-5-6-14-25(24)31)20-28-29(33)32(30(34)37-28)17-9-12-22-10-3-2-4-11-22/h2-8,10-11,13-16,20-21H,9,12,17-19H2,1H3/b28-20-.

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

(5Z)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 512.63 g/mol, XLogP of 6.40, 10 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-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126140771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).