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

C21H18FN3O2S — CID 2399963

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H18FN3O2S/c1-2-9-23-21-25(18(14-28-21)16-5-3-4-6-17(16)22)24-13-15-7-8-19-20(12-15)27-11-10-26-19/h2-8,12-14H,1,9-11H2/b23-21-,24-13?
InChIKeyDGSIKKWUFJEECJ-NYHUNQEVSA-N
MW395.46 g/mol
LogP4.10
Rot. Bonds5

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 2399963) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID2399963
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H18FN3O2S/c1-2-9-23-21-25(18(14-28-21)16-5-3-4-6-17(16)22)24-13-15-7-8-19-20(12-15)27-11-10-26-19/h2-8,12-14H,1,9-11H2/b23-21-,24-13?
InChIKeyDGSIKKWUFJEECJ-NYHUNQEVSA-N
XLogP4.10
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (CID 2399963) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is DGSIKKWUFJEECJ-NYHUNQEVSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-2-9-23-21-25(18(14-28-21)16-5-3-4-6-17(16)22)24-13-15-7-8-19-20(12-15)27-11-10-26-19/h2-8,12-14H,1,9-11H2/b23-21-,24-13?.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 395.46 g/mol, XLogP of 4.10, 5 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)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2399963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).