4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

C23H21F2N3O3S — CID 3903693

IUPAC4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21F2N3O3S/c1-3-10-26-23-28(19(14-32-23)16-4-7-18(8-5-16)31-22(24)25)27-15(2)17-6-9-20-21(13-17)30-12-11-29-20/h3-9,13-14,22H,1,10-12H2,2H3/b26-23-,27-15?
InChIKeyYCRJHDQPWBISFP-MALKKSICSA-N
MW457.50 g/mol
LogP4.95
Rot. Bonds7

About 4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine

4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 3903693) has the molecular formula C23H21F2N3O3S and a molecular weight of 457.50 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID3903693
Molecular FormulaC23H21F2N3O3S
Molecular Weight457.50 g/mol
Exact Mass457.13
IUPAC Name4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21F2N3O3S/c1-3-10-26-23-28(19(14-32-23)16-4-7-18(8-5-16)31-22(24)25)27-15(2)17-6-9-20-21(13-17)30-12-11-29-20/h3-9,13-14,22H,1,10-12H2,2H3/b26-23-,27-15?
InChIKeyYCRJHDQPWBISFP-MALKKSICSA-N
XLogP4.95
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.95
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 4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine (CID 3903693) is 4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=C(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is YCRJHDQPWBISFP-MALKKSICSA-N. The full InChI is InChI=1S/C23H21F2N3O3S/c1-3-10-26-23-28(19(14-32-23)16-4-7-18(8-5-16)31-22(24)25)27-15(2)17-6-9-20-21(13-17)30-12-11-29-20/h3-9,13-14,22H,1,10-12H2,2H3/b26-23-,27-15?.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine?
4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 457.50 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 3903693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).