(2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole

C21H19F3N2S — CID 162543096

IUPAC(2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole
SMILESCCN1/C(=C2/Sc3ccc(C(F)(F)F)cc3N2C)C=Cc2cc(C)ccc21
InChIInChI=1S/C21H19F3N2S/c1-4-26-16-8-5-13(2)11-14(16)6-9-17(26)20-25(3)18-12-15(21(22,23)24)7-10-19(18)27-20/h5-12H,4H2,1-3H3/b20-17+
InChIKeyJGMPUQBDUOXZFX-LVZFUZTISA-N
MW388.46 g/mol
LogP6.28
Rot. Bonds1

About (2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole

(2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 162543096) has the molecular formula C21H19F3N2S and a molecular weight of 388.46 g/mol. Its IUPAC name is (2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID162543096
Molecular FormulaC21H19F3N2S
Molecular Weight388.46 g/mol
Exact Mass388.12
IUPAC Name(2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole
SMILESCCN1/C(=C2/Sc3ccc(C(F)(F)F)cc3N2C)C=Cc2cc(C)ccc21
InChIInChI=1S/C21H19F3N2S/c1-4-26-16-8-5-13(2)11-14(16)6-9-17(26)20-25(3)18-12-15(21(22,23)24)7-10-19(18)27-20/h5-12H,4H2,1-3H3/b20-17+
InChIKeyJGMPUQBDUOXZFX-LVZFUZTISA-N
XLogP6.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of (2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole (CID 162543096) is (2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for (2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for (2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole is CCN1/C(=C2/Sc3ccc(C(F)(F)F)cc3N2C)C=Cc2cc(C)ccc21.
What is the InChIKey of (2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is JGMPUQBDUOXZFX-LVZFUZTISA-N. The full InChI is InChI=1S/C21H19F3N2S/c1-4-26-16-8-5-13(2)11-14(16)6-9-17(26)20-25(3)18-12-15(21(22,23)24)7-10-19(18)27-20/h5-12H,4H2,1-3H3/b20-17+.
What are the key properties of (2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole?
(2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 388.46 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)-3-methyl-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 162543096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).