(5E)-3-(4-chlorophenyl)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C16H7Cl3N2O4S — CID 126205433

About (5E)-3-(4-chlorophenyl)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(4-chlorophenyl)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126205433) has the molecular formula C16H7Cl3N2O4S and a molecular weight of 429.67 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126205433
• Molecular Formula: C16H7Cl3N2O4S
• Molecular Weight: 429.67 g/mol
• Exact Mass: 427.92
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C16H7Cl3N2O4S/c17-9-1-3-10(4-2-9)20-15(22)14(26-16(20)23)6-8-5-13(21(24)25)12(19)7-11(8)18/h1-7H/b14-6+
• InChIKey: BTSHAHLHSTVGSB-MKMNVTDBSA-N
• XLogP: 5.80
• TPSA: 80.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.67
LogP ≤ 5	5.80
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-chlorophenyl)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126205433) is (5E)-3-(4-chlorophenyl)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc([N+](=O)[O-])c(Cl)cc2Cl)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is BTSHAHLHSTVGSB-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H7Cl3N2O4S/c17-9-1-3-10(4-2-9)20-15(22)14(26-16(20)23)6-8-5-13(21(24)25)12(19)7-11(8)18/h1-7H/b14-6+.

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

(5E)-3-(4-chlorophenyl)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 429.67 g/mol, XLogP of 5.80, 3 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-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126205433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).