(E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine

C22H15F4N3O2S — CID 6906091

IUPAC(E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N\c2ccc(F)cc2F)o1
InChIInChI=1S/C22H15F4N3O2S/c1-13-2-6-17(30-13)11-27-29-20(14-3-7-16(8-4-14)31-21(25)26)12-32-22(29)28-19-9-5-15(23)10-18(19)24/h2-12,21H,1H3/b27-11+,28-22-
InChIKeyREBBOGDAGPCFDJ-SURXURBMSA-N
MW461.44 g/mol
LogP6.11
Rot. Bonds6

About (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine

(E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6906091) has the molecular formula C22H15F4N3O2S and a molecular weight of 461.44 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6906091
Molecular FormulaC22H15F4N3O2S
Molecular Weight461.44 g/mol
Exact Mass461.08
IUPAC Name(E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine
SMILESCc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N\c2ccc(F)cc2F)o1
InChIInChI=1S/C22H15F4N3O2S/c1-13-2-6-17(30-13)11-27-29-20(14-3-7-16(8-4-14)31-21(25)26)12-32-22(29)28-19-9-5-15(23)10-18(19)24/h2-12,21H,1H3/b27-11+,28-22-
InChIKeyREBBOGDAGPCFDJ-SURXURBMSA-N
XLogP6.11
TPSA52.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine (CID 6906091) is (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is Cc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)cs/c2=N\c2ccc(F)cc2F)o1.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is REBBOGDAGPCFDJ-SURXURBMSA-N. The full InChI is InChI=1S/C22H15F4N3O2S/c1-13-2-6-17(30-13)11-27-29-20(14-3-7-16(8-4-14)31-21(25)26)12-32-22(29)28-19-9-5-15(23)10-18(19)24/h2-12,21H,1H3/b27-11+,28-22-.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 461.44 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6906091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).