(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C30H27Cl2NO4S — CID 126132329

About (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126132329) has the molecular formula C30H27Cl2NO4S and a molecular weight of 568.52 g/mol. Its IUPAC name is (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126132329
• Molecular Formula: C30H27Cl2NO4S
• Molecular Weight: 568.52 g/mol
• Exact Mass: 567.10
• IUPAC Name: (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H27Cl2NO4S/c1-3-8-23-15-22(17-26(36-2)28(23)37-19-21-12-13-24(31)25(32)16-21)18-27-29(34)33(30(35)38-27)14-7-11-20-9-5-4-6-10-20/h3-6,9-10,12-13,15-18H,1,7-8,11,14,19H2,2H3/b27-18+
• InChIKey: ANOVGKLCRMIHNX-OVVQPSECSA-N
• XLogP: 7.98
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	7.98
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)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126132329) is (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is ANOVGKLCRMIHNX-OVVQPSECSA-N. The full InChI is InChI=1S/C30H27Cl2NO4S/c1-3-8-23-15-22(17-26(36-2)28(23)37-19-21-12-13-24(31)25(32)16-21)18-27-29(34)33(30(35)38-27)14-7-11-20-9-5-4-6-10-20/h3-6,9-10,12-13,15-18H,1,7-8,11,14,19H2,2H3/b27-18+.

What are the key properties of (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 568.52 g/mol, XLogP of 7.98, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126132329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).