3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine

C20H19N3O2S — CID 23961064

About 3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine

3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23961064) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23961064
• Molecular Formula: C20H19N3O2S
• Molecular Weight: 365.46 g/mol
• Exact Mass: 365.12
• IUPAC Name: 3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: Cc1ccc(C)c(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2C2CC2)c1
• InChI: InChI=1S/C20H19N3O2S/c1-13-6-7-14(2)18(10-13)21-20-22(16-8-9-16)19(12-26-20)15-4-3-5-17(11-15)23(24)25/h3-7,10-12,16H,8-9H2,1-2H3/b21-20-
• InChIKey: NRUHBUVVWJQDGA-MRCUWXFGSA-N
• XLogP: 5.31
• TPSA: 60.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', '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-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine (CID 23961064) is 3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine is Cc1ccc(C)c(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2C2CC2)c1.

What is the InChIKey of 3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is NRUHBUVVWJQDGA-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-6-7-14(2)18(10-13)21-20-22(16-8-9-16)19(12-26-20)15-4-3-5-17(11-15)23(24)25/h3-7,10-12,16H,8-9H2,1-2H3/b21-20-.

What are the key properties of 3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine?

3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 365.46 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23961064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).