3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine

C21H17F2N3O3S — CID 2401264

IUPAC3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17F2N3O3S/c1-2-9-24-21-26(25-11-14-3-8-18-19(10-14)28-13-27-18)17(12-30-21)15-4-6-16(7-5-15)29-20(22)23/h2-8,10-12,20H,1,9,13H2/b24-21-,25-11?
InChIKeyYKAQJXHCXWMITJ-UFCOYZHSSA-N
MW429.45 g/mol
LogP4.52
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine

3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 2401264) has the molecular formula C21H17F2N3O3S and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID2401264
Molecular FormulaC21H17F2N3O3S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17F2N3O3S/c1-2-9-24-21-26(25-11-14-3-8-18-19(10-14)28-13-27-18)17(12-30-21)15-4-6-16(7-5-15)29-20(22)23/h2-8,10-12,20H,1,9,13H2/b24-21-,25-11?
InChIKeyYKAQJXHCXWMITJ-UFCOYZHSSA-N
XLogP4.52
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine (CID 2401264) is 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is YKAQJXHCXWMITJ-UFCOYZHSSA-N. The full InChI is InChI=1S/C21H17F2N3O3S/c1-2-9-24-21-26(25-11-14-3-8-18-19(10-14)28-13-27-18)17(12-30-21)15-4-6-16(7-5-15)29-20(22)23/h2-8,10-12,20H,1,9,13H2/b24-21-,25-11?.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine?
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 429.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2401264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).