4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine

C20H17FN4O4S — CID 2389328

About 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine

4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine (PubChem CID 2389328) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
• PubChem CID: 2389328
• Molecular Formula: C20H17FN4O4S
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.10
• IUPAC Name: 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
• SMILES: CC(C)/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C20H17FN4O4S/c1-12(2)23-20-24(17(10-30-20)13-3-5-15(21)6-4-13)22-9-14-7-18-19(29-11-28-18)8-16(14)25(26)27/h3-10,12H,11H2,1-2H3/b22-9?,23-20-
• InChIKey: NSIVESUQUXEOEM-LRRIFMDWSA-N
• XLogP: 4.18
• TPSA: 91.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?

The IUPAC name of 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine (CID 2389328) is 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?

The canonical SMILES for 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine is CC(C)/N=c1\scc(-c2ccc(F)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.

What is the InChIKey of 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?

The InChIKey is NSIVESUQUXEOEM-LRRIFMDWSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c1-12(2)23-20-24(17(10-30-20)13-3-5-15(21)6-4-13)22-9-14-7-18-19(29-11-28-18)8-16(14)25(26)27/h3-10,12H,11H2,1-2H3/b22-9?,23-20-.

What are the key properties of 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?

4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine has a molecular weight of 428.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 2389328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).