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

C24H16N4O10S — CID 124667204

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

(5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124667204) has the molecular formula C24H16N4O10S and a molecular weight of 552.48 g/mol. Its IUPAC name is (5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667204
• Molecular Formula: C24H16N4O10S
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.06
• IUPAC Name: (5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H16N4O10S/c1-37-21-10-14(6-8-20(21)38-19-9-7-16(26(31)32)12-18(19)28(35)36)11-22-23(29)25(24(30)39-22)13-15-4-2-3-5-17(15)27(33)34/h2-12H,13H2,1H3/b22-11+
• InChIKey: SIRNIHPVZKLHPC-SSDVNMTOSA-N
• XLogP: 5.45
• TPSA: 185.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124667204) is (5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is SIRNIHPVZKLHPC-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H16N4O10S/c1-37-21-10-14(6-8-20(21)38-19-9-7-16(26(31)32)12-18(19)28(35)36)11-22-23(29)25(24(30)39-22)13-15-4-2-3-5-17(15)27(33)34/h2-12H,13H2,1H3/b22-11+.

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

(5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 552.48 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).