3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine

C20H18FN3O2S — CID 23934376

About 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine

3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine (PubChem CID 23934376) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
• PubChem CID: 23934376
• Molecular Formula: C20H18FN3O2S
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.11
• IUPAC Name: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
• SMILES: C/N=c1\scc(-c2ccccc2F)n1N=C(C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H18FN3O2S/c1-13(14-7-8-18-19(11-14)26-10-9-25-18)23-24-17(12-27-20(24)22-2)15-5-3-4-6-16(15)21/h3-8,11-12H,9-10H2,1-2H3/b22-20-,23-13?
• InChIKey: ITCBXGFMJNWOBN-JKSDFIRWSA-N
• XLogP: 3.93
• TPSA: 48.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?

The IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine (CID 23934376) is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine.

What is the SMILES notation for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?

The canonical SMILES for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccccc2F)n1N=C(C)c1ccc2c(c1)OCCO2.

What is the InChIKey of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?

The InChIKey is ITCBXGFMJNWOBN-JKSDFIRWSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-13(14-7-8-18-19(11-14)26-10-9-25-18)23-24-17(12-27-20(24)22-2)15-5-3-4-6-16(15)21/h3-8,11-12H,9-10H2,1-2H3/b22-20-,23-13?.

What are the key properties of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine?

3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine has a molecular weight of 383.45 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23934376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).