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

C25H20FN3O2S — CID 2416976

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccccc3F)n2N=Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H20FN3O2S/c1-17-6-9-19(10-7-17)28-25-29(22(16-32-25)20-4-2-3-5-21(20)26)27-15-18-8-11-23-24(14-18)31-13-12-30-23/h2-11,14-16H,12-13H2,1H3/b27-15?,28-25-
InChIKeyRHIFBNWBUCGKQG-UNDXCUNESA-N
MW445.52 g/mol
LogP5.55
Rot. Bonds4

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine (PubChem CID 2416976) has the molecular formula C25H20FN3O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine
PubChem CID2416976
Molecular FormulaC25H20FN3O2S
Molecular Weight445.52 g/mol
Exact Mass445.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccccc3F)n2N=Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H20FN3O2S/c1-17-6-9-19(10-7-17)28-25-29(22(16-32-25)20-4-2-3-5-21(20)26)27-15-18-8-11-23-24(14-18)31-13-12-30-23/h2-11,14-16H,12-13H2,1H3/b27-15?,28-25-
InChIKeyRHIFBNWBUCGKQG-UNDXCUNESA-N
XLogP5.55
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-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-(4-methylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine (CID 2416976) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine is Cc1ccc(/N=c2\scc(-c3ccccc3F)n2N=Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine?
The InChIKey is RHIFBNWBUCGKQG-UNDXCUNESA-N. The full InChI is InChI=1S/C25H20FN3O2S/c1-17-6-9-19(10-7-17)28-25-29(22(16-32-25)20-4-2-3-5-21(20)26)27-15-18-8-11-23-24(14-18)31-13-12-30-23/h2-11,14-16H,12-13H2,1H3/b27-15?,28-25-.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine has a molecular weight of 445.52 g/mol, XLogP of 5.55, 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)-4-(2-fluorophenyl)-N-(4-methylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2416976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).