(E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

C22H23F2N3O4S — CID 6905418

IUPAC(E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C22H23F2N3O4S/c1-5-25-22-27(18(13-32-22)14-6-8-15(9-7-14)31-21(23)24)26-12-17-19(29-3)10-16(28-2)11-20(17)30-4/h6-13,21H,5H2,1-4H3/b25-22-,26-12+
InChIKeyZUBOGCANWMJNOM-HFBBZEQVSA-N
MW463.51 g/mol
LogP4.65
Rot. Bonds9

About (E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

(E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6905418) has the molecular formula C22H23F2N3O4S and a molecular weight of 463.51 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6905418
Molecular FormulaC22H23F2N3O4S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name(E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C22H23F2N3O4S/c1-5-25-22-27(18(13-32-22)14-6-8-15(9-7-14)31-21(23)24)26-12-17-19(29-3)10-16(28-2)11-20(17)30-4/h6-13,21H,5H2,1-4H3/b25-22-,26-12+
InChIKeyZUBOGCANWMJNOM-HFBBZEQVSA-N
XLogP4.65
TPSA66.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 6905418) is (E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(OC)cc(OC)cc1OC.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is ZUBOGCANWMJNOM-HFBBZEQVSA-N. The full InChI is InChI=1S/C22H23F2N3O4S/c1-5-25-22-27(18(13-32-22)14-6-8-15(9-7-14)31-21(23)24)26-12-17-19(29-3)10-16(28-2)11-20(17)30-4/h6-13,21H,5H2,1-4H3/b25-22-,26-12+.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 463.51 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6905418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).