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

C27H21Cl2NO4S — CID 126198342

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

(5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126198342) has the molecular formula C27H21Cl2NO4S and a molecular weight of 526.44 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126198342
• Molecular Formula: C27H21Cl2NO4S
• Molecular Weight: 526.44 g/mol
• Exact Mass: 525.06
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H21Cl2NO4S/c1-3-4-19-13-18(14-23(33-2)25(19)34-16-17-5-7-20(28)8-6-17)15-24-26(31)30(27(32)35-24)22-11-9-21(29)10-12-22/h3,5-15H,1,4,16H2,2H3/b24-15+
• InChIKey: AIBGFFNICGYMPF-BUVRLJJBSA-N
• XLogP: 7.55
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.44
LogP ≤ 5	7.55
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-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126198342) is (5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1.

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

The InChIKey is AIBGFFNICGYMPF-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H21Cl2NO4S/c1-3-4-19-13-18(14-23(33-2)25(19)34-16-17-5-7-20(28)8-6-17)15-24-26(31)30(27(32)35-24)22-11-9-21(29)10-12-22/h3,5-15H,1,4,16H2,2H3/b24-15+.

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

(5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 526.44 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126198342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).