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

C25H22BrCl3N2O4S — CID 5099543

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 5099543) has the molecular formula C25H22BrCl3N2O4S and a molecular weight of 632.79 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 5099543
• Molecular Formula: C25H22BrCl3N2O4S
• Molecular Weight: 632.79 g/mol
• Exact Mass: 629.95
• IUPAC Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)SC(=Cc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O)N1CCCCCC1
• InChI: InChI=1S/C25H22BrCl3N2O4S/c26-18-9-15(10-20(29)23(18)35-14-16-5-6-17(27)12-19(16)28)11-21-24(33)31(25(34)36-21)13-22(32)30-7-3-1-2-4-8-30/h5-6,9-12H,1-4,7-8,13-14H2
• InChIKey: JRWWLTSGKJSRRB-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 5099543) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)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-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=Cc2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O)N1CCCCCC1.

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

The InChIKey is JRWWLTSGKJSRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl3N2O4S/c26-18-9-15(10-20(29)23(18)35-14-16-5-6-17(27)12-19(16)28)11-21-24(33)31(25(34)36-21)13-22(32)30-7-3-1-2-4-8-30/h5-6,9-12H,1-4,7-8,13-14H2.

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 632.79 g/mol, XLogP of 7.43, 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-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5099543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).