2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C18H15F3N4O2S — CID 168626186

IUPAC2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2ccccc2COc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)27-15-7-5-14(6-8-15)26-10-13-4-2-1-3-12(13)9-23-25-17-24-16(22)11-28-17/h1-9,11H,10,22H2,(H,24,25)
InChIKeyXAXAYLQNBJTOPH-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.65
Rot. Bonds7

About 2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626186) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626186
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2ccccc2COc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)27-15-7-5-14(6-8-15)26-10-13-4-2-1-3-12(13)9-23-25-17-24-16(22)11-28-17/h1-9,11H,10,22H2,(H,24,25)
InChIKeyXAXAYLQNBJTOPH-UHFFFAOYSA-N
XLogP4.65
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623246
2-N-[[2-(4-fluorophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626295
2-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627147
2-N-(naphthalen-1-ylmethylideneamino)-1,3-thiazole-2,4-diamine
CID 168625528
2-N-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626092
2-N-[[3-[(2-bromophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627303
2-N-[[2-(piperidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625974
2-N-[[2-(4-tert-butylphenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627709
2-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625942
2-N-[[2-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626182
2-N-[(1-fluoronaphthalen-2-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628178
2-N-[(2,6-dimethyl-4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628322

Frequently Asked Questions

What is the IUPAC name of 2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626186) is 2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is Nc1csc(NN=Cc2ccccc2COc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is XAXAYLQNBJTOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c19-18(20,21)27-15-7-5-14(6-8-15)26-10-13-4-2-1-3-12(13)9-23-25-17-24-16(22)11-28-17/h1-9,11H,10,22H2,(H,24,25).
What are the key properties of 2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 408.41 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[2-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).