(5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C22H17N3O4S — CID 136782314

About (5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 136782314) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is (5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136782314
• Molecular Formula: C22H17N3O4S
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.09
• IUPAC Name: (5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)cc1C
• InChI: InChI=1S/C22H17N3O4S/c1-13-6-7-16(10-14(13)2)23-22-24-21(26)20(30-22)12-18-8-9-19(29-18)15-4-3-5-17(11-15)25(27)28/h3-12H,1-2H3,(H,23,24,26)/b20-12-
• InChIKey: IEPPDFZBOGTEOS-NDENLUEZSA-N
• XLogP: 5.36
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', '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 (5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 136782314) is (5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)cc1C.

What is the InChIKey of (5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is IEPPDFZBOGTEOS-NDENLUEZSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-13-6-7-16(10-14(13)2)23-22-24-21(26)20(30-22)12-18-8-9-19(29-18)15-4-3-5-17(11-15)25(27)28/h3-12H,1-2H3,(H,23,24,26)/b20-12-.

What are the key properties of (5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 419.46 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136782314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).