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

C23H14ClN3O8S — CID 126207745

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

(5E)-3-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126207745) has the molecular formula C23H14ClN3O8S and a molecular weight of 527.90 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126207745
• Molecular Formula: C23H14ClN3O8S
• Molecular Weight: 527.90 g/mol
• Exact Mass: 527.02
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H14ClN3O8S/c1-34-20-9-13(10-21-22(28)25(23(29)36-21)15-4-2-3-14(24)11-15)5-7-19(20)35-18-8-6-16(26(30)31)12-17(18)27(32)33/h2-12H,1H3/b21-10+
• InChIKey: NZXOIXKLCFXRMU-UFFVCSGVSA-N
• XLogP: 6.20
• TPSA: 142.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.90
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126207745) is (5E)-3-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is NZXOIXKLCFXRMU-UFFVCSGVSA-N. The full InChI is InChI=1S/C23H14ClN3O8S/c1-34-20-9-13(10-21-22(28)25(23(29)36-21)15-4-2-3-14(24)11-15)5-7-19(20)35-18-8-6-16(26(30)31)12-17(18)27(32)33/h2-12H,1H3/b21-10+.

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

(5E)-3-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 527.90 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126207745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).