(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H16Cl2N2O5S — CID 124666128

About (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124666128) has the molecular formula C24H16Cl2N2O5S and a molecular weight of 515.37 g/mol. Its IUPAC name is (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124666128
• Molecular Formula: C24H16Cl2N2O5S
• Molecular Weight: 515.37 g/mol
• Exact Mass: 514.02
• IUPAC Name: (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H16Cl2N2O5S/c25-20-10-5-17(11-21(20)26)13-27-23(29)22(34-24(27)30)12-15-3-8-19(9-4-15)33-14-16-1-6-18(7-2-16)28(31)32/h1-12H,13-14H2/b22-12+
• InChIKey: ZMZFWAHGHHFCLU-WSDLNYQXSA-N
• XLogP: 6.72
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.37
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124666128) is (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZMZFWAHGHHFCLU-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H16Cl2N2O5S/c25-20-10-5-17(11-21(20)26)13-27-23(29)22(34-24(27)30)12-15-3-8-19(9-4-15)33-14-16-1-6-18(7-2-16)28(31)32/h1-12H,13-14H2/b22-12+.

What are the key properties of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 515.37 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124666128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).