3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C29H32N2O5S — CID 3689530

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3689530) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 3689530
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc(OC)c1OCc1ccccc1
• InChI: InChI=1S/C29H32N2O5S/c1-3-11-23-16-22(17-24(35-2)27(23)36-20-21-12-7-6-8-13-21)18-25-28(33)31(29(34)37-25)19-26(32)30-14-9-4-5-10-15-30/h3,6-8,12-13,16-18H,1,4-5,9-11,14-15,19-20H2,2H3
• InChIKey: IYIIZPWXKVSPCB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 3689530) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc(OC)c1OCc1ccccc1.

What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is IYIIZPWXKVSPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-3-11-23-16-22(17-24(35-2)27(23)36-20-21-12-7-6-8-13-21)18-25-28(33)31(29(34)37-25)19-26(32)30-14-9-4-5-10-15-30/h3,6-8,12-13,16-18H,1,4-5,9-11,14-15,19-20H2,2H3.

What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 520.65 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3689530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).