3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C21H20N4O4S — CID 3769363

About 3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 3769363) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 3769363
• Molecular Formula: C21H20N4O4S
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.12
• IUPAC Name: 3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)S/C1=N/c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C21H20N4O4S/c1-23-20(26)19(14-15-2-6-18(7-3-15)25(27)28)30-21(23)22-16-4-8-17(9-5-16)24-10-12-29-13-11-24/h2-9,14H,10-13H2,1H3/b19-14?,22-21+
• InChIKey: XVZRBQWFZDXPOP-KPLOUTJUSA-N
• XLogP: 3.67
• TPSA: 88.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 3769363) is 3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)S/C1=N/c1ccc(N2CCOCC2)cc1.

What is the InChIKey of 3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is XVZRBQWFZDXPOP-KPLOUTJUSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-23-20(26)19(14-15-2-6-18(7-3-15)25(27)28)30-21(23)22-16-4-8-17(9-5-16)24-10-12-29-13-11-24/h2-9,14H,10-13H2,1H3/b19-14?,22-21+.

What are the key properties of 3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 424.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-(4-morpholin-4-ylphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3769363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).