(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C32H26ClNO4S — CID 126208098

About (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126208098) has the molecular formula C32H26ClNO4S and a molecular weight of 556.08 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126208098
• Molecular Formula: C32H26ClNO4S
• Molecular Weight: 556.08 g/mol
• Exact Mass: 555.13
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C32H26ClNO4S/c1-3-9-23-16-21(18-29-31(35)34(32(36)39-29)26-14-8-13-25(33)19-26)17-28(37-4-2)30(23)38-20-24-12-7-11-22-10-5-6-15-27(22)24/h3,5-8,10-19H,1,4,9,20H2,2H3/b29-18+
• InChIKey: OLHKTJJANKGKMR-RDRPBHBLSA-N
• XLogP: 8.44
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.08
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126208098) is (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OCc1cccc2ccccc12.

What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is OLHKTJJANKGKMR-RDRPBHBLSA-N. The full InChI is InChI=1S/C32H26ClNO4S/c1-3-9-23-16-21(18-29-31(35)34(32(36)39-29)26-14-8-13-25(33)19-26)17-28(37-4-2)30(23)38-20-24-12-7-11-22-10-5-6-15-27(22)24/h3,5-8,10-19H,1,4,9,20H2,2H3/b29-18+.

What are the key properties of (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 556.08 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126208098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).