3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine

C19H17F3N2O2S — CID 20815437

IUPAC3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine
SMILESCn1c(COCc2ccccc2)cs/c1=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O2S/c1-24-16(12-25-11-14-5-3-2-4-6-14)13-27-18(24)23-15-7-9-17(10-8-15)26-19(20,21)22/h2-10,13H,11-12H2,1H3/b23-18+
InChIKeyJHRUYTJAFSHOCZ-PTGBLXJZSA-N
MW394.42 g/mol
LogP4.93
Rot. Bonds6

About 3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine

3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine (PubChem CID 20815437) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine
PubChem CID20815437
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine
SMILESCn1c(COCc2ccccc2)cs/c1=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O2S/c1-24-16(12-25-11-14-5-3-2-4-6-14)13-27-18(24)23-15-7-9-17(10-8-15)26-19(20,21)22/h2-10,13H,11-12H2,1H3/b23-18+
InChIKeyJHRUYTJAFSHOCZ-PTGBLXJZSA-N
XLogP4.93
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of 3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine (CID 20815437) is 3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for 3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for 3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine is Cn1c(COCc2ccccc2)cs/c1=N/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine?
The InChIKey is JHRUYTJAFSHOCZ-PTGBLXJZSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-24-16(12-25-11-14-5-3-2-4-6-14)13-27-18(24)23-15-7-9-17(10-8-15)26-19(20,21)22/h2-10,13H,11-12H2,1H3/b23-18+.
What are the key properties of 3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine?
3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine has a molecular weight of 394.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(phenylmethoxymethyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 20815437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).