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

C30H22Cl2INO4S — CID 124666583

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

(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124666583) has the molecular formula C30H22Cl2INO4S and a molecular weight of 690.39 g/mol. Its IUPAC name is (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124666583
• Molecular Formula: C30H22Cl2INO4S
• Molecular Weight: 690.39 g/mol
• Exact Mass: 688.97
• IUPAC Name: (5E)-3-[(3,4-dichlorophenyl)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(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H22Cl2INO4S/c1-2-37-26-14-19(13-25(33)28(26)38-17-21-8-5-7-20-6-3-4-9-22(20)21)15-27-29(35)34(30(36)39-27)16-18-10-11-23(31)24(32)12-18/h3-15H,2,16-17H2,1H3/b27-15+
• InChIKey: HINOXBUFYIIEPT-JFLMPSFJSA-N
• XLogP: 8.97
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.39
LogP ≤ 5	8.97
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 (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124666583) is (5E)-3-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(3,4-dichlorophenyl)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(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(I)c1OCc1cccc2ccccc12.

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

The InChIKey is HINOXBUFYIIEPT-JFLMPSFJSA-N. The full InChI is InChI=1S/C30H22Cl2INO4S/c1-2-37-26-14-19(13-25(33)28(26)38-17-21-8-5-7-20-6-3-4-9-22(20)21)15-27-29(35)34(30(36)39-27)16-18-10-11-23(31)24(32)12-18/h3-15H,2,16-17H2,1H3/b27-15+.

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

(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 690.39 g/mol, XLogP of 8.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124666583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).