(5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H10Cl4N2O2S — CID 6088421

About (5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6088421) has the molecular formula C17H10Cl4N2O2S and a molecular weight of 448.16 g/mol. Its IUPAC name is (5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 6088421
• Molecular Formula: C17H10Cl4N2O2S
• Molecular Weight: 448.16 g/mol
• Exact Mass: 445.92
• IUPAC Name: (5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1CNc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C17H10Cl4N2O2S/c18-10-2-1-9(13(21)6-10)5-15-16(24)23(17(25)26-15)8-22-14-7-11(19)3-4-12(14)20/h1-7,22H,8H2/b15-5-
• InChIKey: DQPCBLMMCVQYHJ-WCSRMQSCSA-N
• XLogP: 6.41
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.16
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6088421) is (5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1CNc1cc(Cl)ccc1Cl.

What is the InChIKey of (5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is DQPCBLMMCVQYHJ-WCSRMQSCSA-N. The full InChI is InChI=1S/C17H10Cl4N2O2S/c18-10-2-1-9(13(21)6-10)5-15-16(24)23(17(25)26-15)8-22-14-7-11(19)3-4-12(14)20/h1-7,22H,8H2/b15-5-.

What are the key properties of (5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 448.16 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2,5-dichloroanilino)methyl]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6088421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).