(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C31H23ClINO6S — CID 124668217

About (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124668217) has the molecular formula C31H23ClINO6S and a molecular weight of 699.95 g/mol. Its IUPAC name is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124668217
• Molecular Formula: C31H23ClINO6S
• Molecular Weight: 699.95 g/mol
• Exact Mass: 699.00
• IUPAC Name: (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C31H23ClINO6S/c1-2-37-27-11-18(10-24(33)29(27)38-16-20-8-5-7-19-6-3-4-9-22(19)20)12-28-30(35)34(31(36)41-28)15-21-13-25-26(14-23(21)32)40-17-39-25/h3-14H,2,15-17H2,1H3/b28-12+
• InChIKey: KZOVWSCKIZTDBT-KVSWJAHQSA-N
• XLogP: 8.04
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.95
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124668217) is (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is KZOVWSCKIZTDBT-KVSWJAHQSA-N. The full InChI is InChI=1S/C31H23ClINO6S/c1-2-37-27-11-18(10-24(33)29(27)38-16-20-8-5-7-19-6-3-4-9-22(19)20)12-28-30(35)34(31(36)41-28)15-21-13-25-26(14-23(21)32)40-17-39-25/h3-14H,2,15-17H2,1H3/b28-12+.

What are the key properties of (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 699.95 g/mol, XLogP of 8.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).