4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine

C15H17F3N2S — CID 171074242

IUPAC4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC/C=C(\CCC)c1cc(C(F)(F)F)cc2sc(N)nc12
InChIInChI=1S/C15H17F3N2S/c1-3-5-9(6-4-2)11-7-10(15(16,17)18)8-12-13(11)20-14(19)21-12/h5,7-8H,3-4,6H2,1-2H3,(H2,19,20)/b9-5+
InChIKeyJBGAKURZEWGRLK-WEVVVXLNSA-N
MW314.38 g/mol
LogP5.49
Rot. Bonds4

About 4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine

4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 171074242) has the molecular formula C15H17F3N2S and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID171074242
Molecular FormulaC15H17F3N2S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC/C=C(\CCC)c1cc(C(F)(F)F)cc2sc(N)nc12
InChIInChI=1S/C15H17F3N2S/c1-3-5-9(6-4-2)11-7-10(15(16,17)18)8-12-13(11)20-14(19)21-12/h5,7-8H,3-4,6H2,1-2H3,(H2,19,20)/b9-5+
InChIKeyJBGAKURZEWGRLK-WEVVVXLNSA-N
XLogP5.49
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-4-propan-2-yl-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 170676628
4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 176911560
1-ethyl-4-[(E)-hept-3-en-4-yl]-3-(trifluoromethyl)pyrazole
CID 167075132
2-amino-4-ethyl-1,3-benzothiazole-6-carboxylic acid
CID 87417576
propyl 2-amino-6-methoxy-1,3-benzothiazole-4-carboxylate
CID 88610213
ethane;6-ethyl-4-fluoro-1,3-benzothiazol-2-amine
CID 143324079
methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 51389501
2-(2-amino-1,3-benzothiazol-4-yl)-5-(trifluoromethyl)phenol
CID 87736788
1-(2-amino-6-fluoro-1,3-benzothiazol-4-yl)-2,2-dimethylpropan-1-ol
CID 134180669
(2S)-2-amino-3-(2-amino-4-sulfanyl-1,3-benzothiazol-6-yl)-2-methylpropanoic acid
CID 10356474
6-bromo-4-ethyl-1,3-benzothiazol-2-amine
CID 3413695
2-amino-6-hydroxy-1,3-benzothiazole-4-carboxylic acid
CID 84677518

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 171074242) is 4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine is CC/C=C(\CCC)c1cc(C(F)(F)F)cc2sc(N)nc12.
What is the InChIKey of 4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is JBGAKURZEWGRLK-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H17F3N2S/c1-3-5-9(6-4-2)11-7-10(15(16,17)18)8-12-13(11)20-14(19)21-12/h5,7-8H,3-4,6H2,1-2H3,(H2,19,20)/b9-5+.
What are the key properties of 4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 314.38 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hept-3-en-4-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 171074242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).