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

C24H24ClNO4S — CID 124663578

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124663578) has the molecular formula C24H24ClNO4S and a molecular weight of 457.98 g/mol. Its IUPAC name is (5E)-3-[(4-chlorophenyl)methyl]-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124663578
• Molecular Formula: C24H24ClNO4S
• Molecular Weight: 457.98 g/mol
• Exact Mass: 457.11
• IUPAC Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC
• InChI: InChI=1S/C24H24ClNO4S/c1-4-7-18-12-17(13-20(29-5-2)22(18)30-6-3)14-21-23(27)26(24(28)31-21)15-16-8-10-19(25)11-9-16/h4,8-14H,1,5-7,15H2,2-3H3/b21-14+
• InChIKey: PWRKXHDTRBRBNB-KGENOOAVSA-N
• XLogP: 6.10
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.98
LogP ≤ 5	6.10
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)methyl]-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124663578) is (5E)-3-[(4-chlorophenyl)methyl]-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(4-chlorophenyl)methyl]-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC.

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

The InChIKey is PWRKXHDTRBRBNB-KGENOOAVSA-N. The full InChI is InChI=1S/C24H24ClNO4S/c1-4-7-18-12-17(13-20(29-5-2)22(18)30-6-3)14-21-23(27)26(24(28)31-21)15-16-8-10-19(25)11-9-16/h4,8-14H,1,5-7,15H2,2-3H3/b21-14+.

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 457.98 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-chlorophenyl)methyl]-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124663578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).