5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole

C18H14F3NS — CID 6147969

IUPAC5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole
SMILESCc1cc2nc(/C=C/c3cccc(C(F)(F)F)c3)sc2cc1C
InChIInChI=1S/C18H14F3NS/c1-11-8-15-16(9-12(11)2)23-17(22-15)7-6-13-4-3-5-14(10-13)18(19,20)21/h3-10H,1-2H3/b7-6+
InChIKeyXOEKMMUIWVCBGS-VOTSOKGWSA-N
MW333.38 g/mol
LogP6.10
Rot. Bonds2

About 5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole

5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole (PubChem CID 6147969) has the molecular formula C18H14F3NS and a molecular weight of 333.38 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole
PubChem CID6147969
Molecular FormulaC18H14F3NS
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole
SMILESCc1cc2nc(/C=C/c3cccc(C(F)(F)F)c3)sc2cc1C
InChIInChI=1S/C18H14F3NS/c1-11-8-15-16(9-12(11)2)23-17(22-15)7-6-13-4-3-5-14(10-13)18(19,20)21/h3-10H,1-2H3/b7-6+
InChIKeyXOEKMMUIWVCBGS-VOTSOKGWSA-N
XLogP6.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.38
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 6251725
5,6-dimethyl-2-(2-naphthalen-1-ylethenyl)-1,3-benzothiazole
CID 4031043
2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 5131646
5-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 8831196
2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 6183542
3-[2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54173344
3-[(E)-2-(5-fluoro-1,3-benzothiazol-2-yl)ethenyl]benzaldehyde
CID 86747932
3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067
2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 3921708
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline
CID 3999104
2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol
CID 135752315
6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyridine-2-carbaldehyde
CID 122476089

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole (CID 6147969) is 5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole is Cc1cc2nc(/C=C/c3cccc(C(F)(F)F)c3)sc2cc1C.
What is the InChIKey of 5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole?
The InChIKey is XOEKMMUIWVCBGS-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H14F3NS/c1-11-8-15-16(9-12(11)2)23-17(22-15)7-6-13-4-3-5-14(10-13)18(19,20)21/h3-10H,1-2H3/b7-6+.
What are the key properties of 5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole?
5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole has a molecular weight of 333.38 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 6147969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).