3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H28Cl2N2O5S — CID 3523240

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3523240) has the molecular formula C27H28Cl2N2O5S and a molecular weight of 563.50 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 3523240
• Molecular Formula: C27H28Cl2N2O5S
• Molecular Weight: 563.50 g/mol
• Exact Mass: 562.11
• IUPAC Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H28Cl2N2O5S/c1-2-35-23-14-18(8-10-22(23)36-17-19-7-9-20(28)21(29)13-19)15-24-26(33)31(27(34)37-24)16-25(32)30-11-5-3-4-6-12-30/h7-10,13-15H,2-6,11-12,16-17H2,1H3
• InChIKey: PXQQUKXSXWUWKU-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	6.41
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 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 3523240) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is PXQQUKXSXWUWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O5S/c1-2-35-23-14-18(8-10-22(23)36-17-19-7-9-20(28)21(29)13-19)15-24-26(33)31(27(34)37-24)16-25(32)30-11-5-3-4-6-12-30/h7-10,13-15H,2-6,11-12,16-17H2,1H3.

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 563.50 g/mol, XLogP of 6.41, 8 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-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3523240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).