3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine

C20H18FN3O2S — CID 2401844

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18FN3O2S/c1-2-22-20-24(17(13-27-20)15-5-3-4-6-16(15)21)23-12-14-7-8-18-19(11-14)26-10-9-25-18/h3-8,11-13H,2,9-10H2,1H3/b22-20-,23-12?
InChIKeyIKAKWXLLJSHSCL-LOHGNFSGSA-N
MW383.45 g/mol
LogP3.93
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 2401844) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID2401844
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18FN3O2S/c1-2-22-20-24(17(13-27-20)15-5-3-4-6-16(15)21)23-12-14-7-8-18-19(11-14)26-10-9-25-18/h3-8,11-13H,2,9-10H2,1H3/b22-20-,23-12?
InChIKeyIKAKWXLLJSHSCL-LOHGNFSGSA-N
XLogP3.93
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine (CID 2401844) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is IKAKWXLLJSHSCL-LOHGNFSGSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-2-22-20-24(17(13-27-20)15-5-3-4-6-16(15)21)23-12-14-7-8-18-19(11-14)26-10-9-25-18/h3-8,11-13H,2,9-10H2,1H3/b22-20-,23-12?.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 383.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2401844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).