(E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine

C26H24FN3O2S — CID 6905236

IUPAC(E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3c(C)cccc3C)n2/N=C/c2ccccc2F)c1
InChIInChI=1S/C26H24FN3O2S/c1-17-8-7-9-18(2)25(17)29-26-30(28-15-19-10-5-6-11-22(19)27)23(16-33-26)21-14-20(31-3)12-13-24(21)32-4/h5-16H,1-4H3/b28-15+,29-26-
InChIKeyPHJQJOAXFRUYHN-HYINGMNUSA-N
MW461.56 g/mol
LogP6.10
Rot. Bonds6

About (E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine

(E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6905236) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is (E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6905236
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC Name(E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3c(C)cccc3C)n2/N=C/c2ccccc2F)c1
InChIInChI=1S/C26H24FN3O2S/c1-17-8-7-9-18(2)25(17)29-26-30(28-15-19-10-5-6-11-22(19)27)23(16-33-26)21-14-20(31-3)12-13-24(21)32-4/h5-16H,1-4H3/b28-15+,29-26-
InChIKeyPHJQJOAXFRUYHN-HYINGMNUSA-N
XLogP6.10
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.10
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-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine (CID 6905236) is (E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3c(C)cccc3C)n2/N=C/c2ccccc2F)c1.
What is the InChIKey of (E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is PHJQJOAXFRUYHN-HYINGMNUSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-17-8-7-9-18(2)25(17)29-26-30(28-15-19-10-5-6-11-22(19)27)23(16-33-26)21-14-20(31-3)12-13-24(21)32-4/h5-16H,1-4H3/b28-15+,29-26-.
What are the key properties of (E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine?
(E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 461.56 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3-[(E)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6905236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).