3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C₂₉H₂₇IN₂O₄S — CID 3381299

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3381299) has the molecular formula C₂₉H₂₇IN₂O₄S and a molecular weight of 626.52 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 3381299
• Molecular Formula: C₂₉H₂₇IN₂O₄S
• Molecular Weight: 626.52 g/mol
• Exact Mass: 626.07
• IUPAC Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)SC(=Cc2ccc(OCc3ccc4ccccc4c3)c(I)c2)C1=O)N1CCCCCC1
• InChI: InChI=1S/C29H27IN2O4S/c30-24-16-20(10-12-25(24)36-19-21-9-11-22-7-3-4-8-23(22)15-21)17-26-28(34)32(29(35)37-26)18-27(33)31-13-5-1-2-6-14-31/h3-4,7-12,15-17H,1-2,5-6,13-14,18-19H2
• InChIKey: RZWMTAZXEPGIGD-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 3381299) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=Cc2ccc(OCc3ccc4ccccc4c3)c(I)c2)C1=O)N1CCCCCC1.

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

The InChIKey is RZWMTAZXEPGIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27IN2O4S/c30-24-16-20(10-12-25(24)36-19-21-9-11-22-7-3-4-8-23(22)15-21)17-26-28(34)32(29(35)37-26)18-27(33)31-13-5-1-2-6-14-31/h3-4,7-12,15-17H,1-2,5-6,13-14,18-19H2.

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

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 626.52 g/mol, XLogP of 6.46, 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-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3381299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3381299 — identifiers, structure, computed properties (public domain)

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