(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H22N4O6S — CID 124664052

About (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124664052) has the molecular formula C25H22N4O6S and a molecular weight of 506.54 g/mol. Its IUPAC name is (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124664052
• Molecular Formula: C25H22N4O6S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.13
• IUPAC Name: (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O)N1CCOCC1
• InChI: InChI=1S/C25H22N4O6S/c30-23(26-9-11-35-12-10-26)16-28-24(31)22(36-25(28)32)13-18-15-27(21-4-2-1-3-20(18)21)14-17-5-7-19(8-6-17)29(33)34/h1-8,13,15H,9-12,14,16H2/b22-13+
• InChIKey: AJUVNACAHRHPRQ-LPYMAVHISA-N
• XLogP: 3.49
• TPSA: 114.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	3.49
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 (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124664052) is (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O)N1CCOCC1.

What is the InChIKey of (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is AJUVNACAHRHPRQ-LPYMAVHISA-N. The full InChI is InChI=1S/C25H22N4O6S/c30-23(26-9-11-35-12-10-26)16-28-24(31)22(36-25(28)32)13-18-15-27(21-4-2-1-3-20(18)21)14-17-5-7-19(8-6-17)29(33)34/h1-8,13,15H,9-12,14,16H2/b22-13+.

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

(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 506.54 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).