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

C20H18F3N3S2 — CID 2110124

IUPACN-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(SC)cc1
InChIInChI=1S/C20H18F3N3S2/c1-3-24-19-26(25-12-14-7-9-17(27-2)10-8-14)18(13-28-19)15-5-4-6-16(11-15)20(21,22)23/h4-13H,3H2,1-2H3/b24-19-,25-12?
InChIKeyDYALROIZNJKQCC-XNJJSGQASA-N
MW421.51 g/mol
LogP5.76
Rot. Bonds5

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

N-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (PubChem CID 2110124) has the molecular formula C20H18F3N3S2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
PubChem CID2110124
Molecular FormulaC20H18F3N3S2
Molecular Weight421.51 g/mol
Exact Mass421.09
IUPAC NameN-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(SC)cc1
InChIInChI=1S/C20H18F3N3S2/c1-3-24-19-26(25-12-14-7-9-17(27-2)10-8-14)18(13-28-19)15-5-4-6-16(11-15)20(21,22)23/h4-13H,3H2,1-2H3/b24-19-,25-12?
InChIKeyDYALROIZNJKQCC-XNJJSGQASA-N
XLogP5.76
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of N-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (CID 2110124) is N-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for N-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for N-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is CC/N=c1\scc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(SC)cc1.
What is the InChIKey of N-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The InChIKey is DYALROIZNJKQCC-XNJJSGQASA-N. The full InChI is InChI=1S/C20H18F3N3S2/c1-3-24-19-26(25-12-14-7-9-17(27-2)10-8-14)18(13-28-19)15-5-4-6-16(11-15)20(21,22)23/h4-13H,3H2,1-2H3/b24-19-,25-12?.
What are the key properties of N-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
N-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine has a molecular weight of 421.51 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(4-methylsulfanylphenyl)methylideneamino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 2110124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).