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

C25H24BrClN2O4S — CID 4024392

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4024392) has the molecular formula C25H24BrClN2O4S and a molecular weight of 563.90 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]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]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4024392
• Molecular Formula: C25H24BrClN2O4S
• Molecular Weight: 563.90 g/mol
• Exact Mass: 562.03
• IUPAC Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)SC(=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O)N1CCCCCC1
• InChI: InChI=1S/C25H24BrClN2O4S/c26-19-13-17(9-10-21(19)33-16-18-7-3-4-8-20(18)27)14-22-24(31)29(25(32)34-22)15-23(30)28-11-5-1-2-6-12-28/h3-4,7-10,13-14H,1-2,5-6,11-12,15-16H2
• InChIKey: XCNAXERCQMBLOT-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.90
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]phenyl]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]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 4024392) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]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]phenyl]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]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=Cc2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O)N1CCCCCC1.

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

The InChIKey is XCNAXERCQMBLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN2O4S/c26-19-13-17(9-10-21(19)33-16-18-7-3-4-8-20(18)27)14-22-24(31)29(25(32)34-22)15-23(30)28-11-5-1-2-6-12-28/h3-4,7-10,13-14H,1-2,5-6,11-12,15-16H2.

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 563.90 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4024392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).