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

C25H20F3N3O2S — CID 71830947

IUPACN-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCOc1ccc(C=NN=c2scc(-c3ccccc3)n2-c2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C25H20F3N3O2S/c1-32-21-12-11-18(23(14-21)33-2)15-29-30-24-31(20-10-6-9-19(13-20)25(26,27)28)22(16-34-24)17-7-4-3-5-8-17/h3-16H,1-2H3
InChIKeyOHTJJCQHYDENHE-UHFFFAOYSA-N
MW483.52 g/mol
LogP6.18
Rot. Bonds6

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

N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (PubChem CID 71830947) has the molecular formula C25H20F3N3O2S and a molecular weight of 483.52 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
PubChem CID71830947
Molecular FormulaC25H20F3N3O2S
Molecular Weight483.52 g/mol
Exact Mass483.12
IUPAC NameN-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCOc1ccc(C=NN=c2scc(-c3ccccc3)n2-c2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C25H20F3N3O2S/c1-32-21-12-11-18(23(14-21)33-2)15-29-30-24-31(20-10-6-9-19(13-20)25(26,27)28)22(16-34-24)17-7-4-3-5-8-17/h3-16H,1-2H3
InChIKeyOHTJJCQHYDENHE-UHFFFAOYSA-N
XLogP6.18
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(Z)-[3-(4-hydroxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenol
CID 135841653
[4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 166628694
(Z)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6897805
(E)-N-[(E)-(2-fluorophenyl)methylideneamino]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-imine
CID 170909488
4-[(E)-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 137295298
N,3-bis(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 3743621
2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol
CID 86575459
3-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-N-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 2453930
3-(4-methoxyphenyl)-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 16751865
N-methyl-4-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
CID 2383492
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 51362120
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 42995676

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (CID 71830947) is N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is COc1ccc(C=NN=c2scc(-c3ccccc3)n2-c2cccc(C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The InChIKey is OHTJJCQHYDENHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2S/c1-32-21-12-11-18(23(14-21)33-2)15-29-30-24-31(20-10-6-9-19(13-20)25(26,27)28)22(16-34-24)17-7-4-3-5-8-17/h3-16H,1-2H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine has a molecular weight of 483.52 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 71830947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).