3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H28IN3O7S — CID 3997722

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3997722) has the molecular formula C27H28IN3O7S and a molecular weight of 665.51 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 3997722
• Molecular Formula: C27H28IN3O7S
• Molecular Weight: 665.51 g/mol
• Exact Mass: 665.07
• IUPAC Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H28IN3O7S/c1-2-37-22-14-19(13-21(28)25(22)38-17-18-8-7-9-20(12-18)31(35)36)15-23-26(33)30(27(34)39-23)16-24(32)29-10-5-3-4-6-11-29/h7-9,12-15H,2-6,10-11,16-17H2,1H3
• InChIKey: GYYMCAVMYZYHSJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 119.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.51
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 3997722) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is GYYMCAVMYZYHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28IN3O7S/c1-2-37-22-14-19(13-21(28)25(22)38-17-18-8-7-9-20(12-18)31(35)36)15-23-26(33)30(27(34)39-23)16-24(32)29-10-5-3-4-6-11-29/h7-9,12-15H,2-6,10-11,16-17H2,1H3.

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 665.51 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3997722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).