4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine

C20H17F2N3O3S — CID 2457989

IUPAC4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17F2N3O3S/c1-23-20-25(24-11-13-2-7-17-18(10-13)27-9-8-26-17)16(12-29-20)14-3-5-15(6-4-14)28-19(21)22/h2-7,10-12,19H,8-9H2,1H3/b23-20-,24-11?
InChIKeyJZYHAJZGKOPPNU-IAMPVFOGSA-N
MW417.44 g/mol
LogP4.00
Rot. Bonds5

About 4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine

4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine (PubChem CID 2457989) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine
PubChem CID2457989
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17F2N3O3S/c1-23-20-25(24-11-13-2-7-17-18(10-13)27-9-8-26-17)16(12-29-20)14-3-5-15(6-4-14)28-19(21)22/h2-7,10-12,19H,8-9H2,1H3/b23-20-,24-11?
InChIKeyJZYHAJZGKOPPNU-IAMPVFOGSA-N
XLogP4.00
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.00
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 4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine (CID 2457989) is 4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine?
The InChIKey is JZYHAJZGKOPPNU-IAMPVFOGSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-23-20-25(24-11-13-2-7-17-18(10-13)27-9-8-26-17)16(12-29-20)14-3-5-15(6-4-14)28-19(21)22/h2-7,10-12,19H,8-9H2,1H3/b23-20-,24-11?.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine?
4-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine has a molecular weight of 417.44 g/mol, XLogP of 4.00, 5 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-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2457989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).