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

C27H28BrClN2O5S — CID 5022266

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 5022266) has the molecular formula C27H28BrClN2O5S and a molecular weight of 607.95 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 5022266
• Molecular Formula: C27H28BrClN2O5S
• Molecular Weight: 607.95 g/mol
• Exact Mass: 606.06
• IUPAC Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C27H28BrClN2O5S/c1-2-35-22-14-18(13-20(28)25(22)36-17-19-9-5-6-10-21(19)29)15-23-26(33)31(27(34)37-23)16-24(32)30-11-7-3-4-8-12-30/h5-6,9-10,13-15H,2-4,7-8,11-12,16-17H2,1H3
• InChIKey: HNMPAZILQYPHII-UHFFFAOYSA-N
• XLogP: 6.52
• 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	607.95
LogP ≤ 5	6.52
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-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 5022266) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc(Br)c1OCc1ccccc1Cl.

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

The InChIKey is HNMPAZILQYPHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN2O5S/c1-2-35-22-14-18(13-20(28)25(22)36-17-19-9-5-6-10-21(19)29)15-23-26(33)31(27(34)37-23)16-24(32)30-11-7-3-4-8-12-30/h5-6,9-10,13-15H,2-4,7-8,11-12,16-17H2,1H3.

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 607.95 g/mol, XLogP of 6.52, 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-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5022266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).