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

C20H17F2N3O3S — CID 2390689

IUPAC3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17F2N3O3S/c1-2-23-20-25(24-10-13-3-8-17-18(9-13)27-12-26-17)16(11-29-20)14-4-6-15(7-5-14)28-19(21)22/h3-11,19H,2,12H2,1H3/b23-20-,24-10?
InChIKeySKGYKYSJVDTTBQ-AUSURFIWSA-N
MW417.44 g/mol
LogP4.35
Rot. Bonds6

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

3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine (PubChem CID 2390689) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine
PubChem CID2390689
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17F2N3O3S/c1-2-23-20-25(24-10-13-3-8-17-18(9-13)27-12-26-17)16(11-29-20)14-4-6-15(7-5-14)28-19(21)22/h3-11,19H,2,12H2,1H3/b23-20-,24-10?
InChIKeySKGYKYSJVDTTBQ-AUSURFIWSA-N
XLogP4.35
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine (CID 2390689) is 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine is 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-ethyl-1,3-thiazol-2-imine?
The InChIKey is SKGYKYSJVDTTBQ-AUSURFIWSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-2-23-20-25(24-10-13-3-8-17-18(9-13)27-12-26-17)16(11-29-20)14-4-6-15(7-5-14)28-19(21)22/h3-11,19H,2,12H2,1H3/b23-20-,24-10?.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine?
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-1,3-thiazol-2-imine has a molecular weight of 417.44 g/mol, XLogP of 4.35, 6 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-ethyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2390689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).