(E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine

C26H22F3N3O3S — CID 6906370

IUPAC(E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCOc1cccc(/C=N/n2c(-c3cc(OC)ccc3OC)cs/c2=N\c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C26H22F3N3O3S/c1-33-18-8-6-7-17(13-18)15-30-32-23(20-14-19(34-2)11-12-24(20)35-3)16-36-25(32)31-22-10-5-4-9-21(22)26(27,28)29/h4-16H,1-3H3/b30-15+,31-25-
InChIKeyFUHLGBIKZOHWLE-SZKJFEBZSA-N
MW513.54 g/mol
LogP6.38
Rot. Bonds7

About (E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine

(E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (PubChem CID 6906370) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is (E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
PubChem CID6906370
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Name(E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCOc1cccc(/C=N/n2c(-c3cc(OC)ccc3OC)cs/c2=N\c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C26H22F3N3O3S/c1-33-18-8-6-7-17(13-18)15-30-32-23(20-14-19(34-2)11-12-24(20)35-3)16-36-25(32)31-22-10-5-4-9-21(22)26(27,28)29/h4-16H,1-3H3/b30-15+,31-25-
InChIKeyFUHLGBIKZOHWLE-SZKJFEBZSA-N
XLogP6.38
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.38
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 (E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (CID 6906370) is (E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is COc1cccc(/C=N/n2c(-c3cc(OC)ccc3OC)cs/c2=N\c2ccccc2C(F)(F)F)c1.
What is the InChIKey of (E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The InChIKey is FUHLGBIKZOHWLE-SZKJFEBZSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-33-18-8-6-7-17(13-18)15-30-32-23(20-14-19(34-2)11-12-24(20)35-3)16-36-25(32)31-22-10-5-4-9-21(22)26(27,28)29/h4-16H,1-3H3/b30-15+,31-25-.
What are the key properties of (E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
(E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine has a molecular weight of 513.54 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,5-dimethoxyphenyl)-3-[(E)-(3-methoxyphenyl)methylideneamino]-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 6906370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).