(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C23H17N3O7S — CID 126359650

About (5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126359650) has the molecular formula C23H17N3O7S and a molecular weight of 479.47 g/mol. Its IUPAC name is (5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126359650
• Molecular Formula: C23H17N3O7S
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.08
• IUPAC Name: (5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)o2)c([N+](=O)[O-])cc1C
• InChI: InChI=1S/C23H17N3O7S/c1-13-9-18(19(26(31)32)10-14(13)2)20-8-7-17(33-20)11-21-22(27)24(23(28)34-21)12-15-3-5-16(6-4-15)25(29)30/h3-11H,12H2,1-2H3/b21-11-
• InChIKey: YXLMOBQVGRTXII-NHDPSOOVSA-N
• XLogP: 5.62
• TPSA: 136.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126359650) is (5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(-c2ccc(/C=C3\SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)o2)c([N+](=O)[O-])cc1C.

What is the InChIKey of (5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is YXLMOBQVGRTXII-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H17N3O7S/c1-13-9-18(19(26(31)32)10-14(13)2)20-8-7-17(33-20)11-21-22(27)24(23(28)34-21)12-15-3-5-16(6-4-15)25(29)30/h3-11H,12H2,1-2H3/b21-11-.

What are the key properties of (5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 479.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126359650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).