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

C21H15Cl2NO4S — CID 2217658

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

(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2217658) has the molecular formula C21H15Cl2NO4S and a molecular weight of 448.33 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2217658
• Molecular Formula: C21H15Cl2NO4S
• Molecular Weight: 448.33 g/mol
• Exact Mass: 447.01
• IUPAC Name: (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC
• InChI: InChI=1S/C21H15Cl2NO4S/c1-3-8-28-19-16(23)9-13(10-17(19)27-2)11-18-20(25)24(21(26)29-18)12-14-6-4-5-7-15(14)22/h1,4-7,9-11H,8,12H2,2H3/b18-11+
• InChIKey: PDBQGNNADIOVED-WOJGMQOQSA-N
• XLogP: 5.25
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.33
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 2217658) is (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)cc1OC.

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

The InChIKey is PDBQGNNADIOVED-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H15Cl2NO4S/c1-3-8-28-19-16(23)9-13(10-17(19)27-2)11-18-20(25)24(21(26)29-18)12-14-6-4-5-7-15(14)22/h1,4-7,9-11H,8,12H2,2H3/b18-11+.

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

(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 448.33 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2217658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).