4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine

C20H16F2N4O5S — CID 2490273

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

4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2490273) has the molecular formula C20H16F2N4O5S and a molecular weight of 462.43 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
• PubChem CID: 2490273
• Molecular Formula: C20H16F2N4O5S
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.08
• IUPAC Name: 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
• SMILES: CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C20H16F2N4O5S/c1-2-23-20-25(16(10-32-20)12-3-5-14(6-4-12)31-19(21)22)24-9-13-7-17-18(30-11-29-17)8-15(13)26(27)28/h3-10,19H,2,11H2,1H3/b23-20-,24-9?
• InChIKey: LXYGZDJNZWGEOR-QLZSLHJKSA-N
• XLogP: 4.26
• TPSA: 100.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?

The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (CID 2490273) is 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.

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

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

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

The InChIKey is LXYGZDJNZWGEOR-QLZSLHJKSA-N. The full InChI is InChI=1S/C20H16F2N4O5S/c1-2-23-20-25(16(10-32-20)12-3-5-14(6-4-12)31-19(21)22)24-9-13-7-17-18(30-11-29-17)8-15(13)26(27)28/h3-10,19H,2,11H2,1H3/b23-20-,24-9?.

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

4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 462.43 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2490273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).