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

C27H29BrN2O5S — CID 4013092

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4013092) has the molecular formula C27H29BrN2O5S and a molecular weight of 573.51 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4013092
• Molecular Formula: C27H29BrN2O5S
• Molecular Weight: 573.51 g/mol
• Exact Mass: 572.10
• IUPAC Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)c(Br)cc1OCc1ccc(C)cc1
• InChI: InChI=1S/C27H29BrN2O5S/c1-18-7-9-19(10-8-18)17-35-23-15-21(28)20(13-22(23)34-2)14-24-26(32)30(27(33)36-24)16-25(31)29-11-5-3-4-6-12-29/h7-10,13-15H,3-6,11-12,16-17H2,1-2H3
• InChIKey: YCADAEFEPHDTII-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	5.78
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-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 4013092) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)c(Br)cc1OCc1ccc(C)cc1.

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

The InChIKey is YCADAEFEPHDTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O5S/c1-18-7-9-19(10-8-18)17-35-23-15-21(28)20(13-22(23)34-2)14-24-26(32)30(27(33)36-24)16-25(31)29-11-5-3-4-6-12-29/h7-10,13-15H,3-6,11-12,16-17H2,1-2H3.

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 573.51 g/mol, XLogP of 5.78, 7 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-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4013092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).