3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile

C21H11F3N2OS — CID 5099395

IUPAC3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
SMILESN#CC(C(=O)c1ccc2ccccc2c1)c1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C21H11F3N2OS/c22-21(23,24)15-7-8-17-18(10-15)28-20(26-17)16(11-25)19(27)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,16H
InChIKeyQLBJPCVLNUAUMN-UHFFFAOYSA-N
MW396.39 g/mol
LogP5.96
Rot. Bonds3

About 3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile

3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile (PubChem CID 5099395) has the molecular formula C21H11F3N2OS and a molecular weight of 396.39 g/mol. Its IUPAC name is 3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
PubChem CID5099395
Molecular FormulaC21H11F3N2OS
Molecular Weight396.39 g/mol
Exact Mass396.05
IUPAC Name3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
SMILESN#CC(C(=O)c1ccc2ccccc2c1)c1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C21H11F3N2OS/c22-21(23,24)15-7-8-17-18(10-15)28-20(26-17)16(11-25)19(27)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,16H
InChIKeyQLBJPCVLNUAUMN-UHFFFAOYSA-N
XLogP5.96
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile?
The IUPAC name of 3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile (CID 5099395) is 3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile.
What is the SMILES notation for 3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile?
The canonical SMILES for 3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile is N#CC(C(=O)c1ccc2ccccc2c1)c1nc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile?
The InChIKey is QLBJPCVLNUAUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N2OS/c22-21(23,24)15-7-8-17-18(10-15)28-20(26-17)16(11-25)19(27)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,16H.
What are the key properties of 3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile?
3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile has a molecular weight of 396.39 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile is sourced from PubChem (CID 5099395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).