(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C25H25N3O4S — CID 99888107

About (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 99888107) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 99888107
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCN1c2ccc(/C=C3\SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C25H25N3O4S/c1-5-27-21-11-8-18(12-20(21)16(2)14-25(27,3)4)13-22-23(29)26(24(30)33-22)15-17-6-9-19(10-7-17)28(31)32/h6-14H,5,15H2,1-4H3/b22-13-
• InChIKey: CCPQXFLTDNMFBP-XKZIYDEJSA-N
• XLogP: 5.85
• TPSA: 83.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 99888107) is (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCN1c2ccc(/C=C3\SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is CCPQXFLTDNMFBP-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-5-27-21-11-8-18(12-20(21)16(2)14-25(27,3)4)13-22-23(29)26(24(30)33-22)15-17-6-9-19(10-7-17)28(31)32/h6-14H,5,15H2,1-4H3/b22-13-.

What are the key properties of (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 463.56 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 99888107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).