(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C19H17N3O4S — CID 126241515

About (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126241515) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126241515
• Molecular Formula: C19H17N3O4S
• Molecular Weight: 383.43 g/mol
• Exact Mass: 383.09
• IUPAC Name: (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C19H17N3O4S/c1-3-21-18(23)17(12-13-5-4-6-15(11-13)22(24)25)27-19(21)20-14-7-9-16(26-2)10-8-14/h4-12H,3H2,1-2H3/b17-12+,20-19-
• InChIKey: ZQDWOVDSCFSMNR-QHHAONBESA-N
• XLogP: 4.23
• TPSA: 85.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.43
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 126241515) is (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is ZQDWOVDSCFSMNR-QHHAONBESA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-3-21-18(23)17(12-13-5-4-6-15(11-13)22(24)25)27-19(21)20-14-7-9-16(26-2)10-8-14/h4-12H,3H2,1-2H3/b17-12+,20-19-.

What are the key properties of (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 383.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126241515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).