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

C24H16ClN3O8S — CID 124663633

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124663633) has the molecular formula C24H16ClN3O8S and a molecular weight of 541.93 g/mol. Its IUPAC name is (5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124663633
• Molecular Formula: C24H16ClN3O8S
• Molecular Weight: 541.93 g/mol
• Exact Mass: 541.03
• IUPAC Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H16ClN3O8S/c1-35-21-10-15(4-8-20(21)36-19-9-7-17(27(31)32)12-18(19)28(33)34)11-22-23(29)26(24(30)37-22)13-14-2-5-16(25)6-3-14/h2-12H,13H2,1H3/b22-11+
• InChIKey: MFKZRNNNANJKPG-SSDVNMTOSA-N
• XLogP: 6.19
• TPSA: 142.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.93
LogP ≤ 5	6.19
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-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124663633) is (5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is MFKZRNNNANJKPG-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H16ClN3O8S/c1-35-21-10-15(4-8-20(21)36-19-9-7-17(27(31)32)12-18(19)28(33)34)11-22-23(29)26(24(30)37-22)13-14-2-5-16(25)6-3-14/h2-12H,13H2,1H3/b22-11+.

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 541.93 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124663633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).