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

C20H18F3N3S — CID 2390647

IUPACN-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(C)cc2)n1N=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3S/c1-3-24-19-26(18(13-27-19)16-8-4-14(2)5-9-16)25-12-15-6-10-17(11-7-15)20(21,22)23/h4-13H,3H2,1-2H3/b24-19-,25-12?
InChIKeyOIDUIQJRGBQUEK-XNJJSGQASA-N
MW389.45 g/mol
LogP5.35
Rot. Bonds4

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

N-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2390647) has the molecular formula C20H18F3N3S and a molecular weight of 389.45 g/mol. Its IUPAC name is N-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
PubChem CID2390647
Molecular FormulaC20H18F3N3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC NameN-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(C)cc2)n1N=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3S/c1-3-24-19-26(18(13-27-19)16-8-4-14(2)5-9-16)25-12-15-6-10-17(11-7-15)20(21,22)23/h4-13H,3H2,1-2H3/b24-19-,25-12?
InChIKeyOIDUIQJRGBQUEK-XNJJSGQASA-N
XLogP5.35
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of N-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine (CID 2390647) is N-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for N-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for N-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccc(C)cc2)n1N=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is OIDUIQJRGBQUEK-XNJJSGQASA-N. The full InChI is InChI=1S/C20H18F3N3S/c1-3-24-19-26(18(13-27-19)16-8-4-14(2)5-9-16)25-12-15-6-10-17(11-7-15)20(21,22)23/h4-13H,3H2,1-2H3/b24-19-,25-12?.
What are the key properties of N-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine?
N-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 389.45 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2390647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).