(2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile

C21H11F3N2OS — CID 97017845

IUPAC(2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
SMILESN#C[C@H](C(=O)c1cccc2ccccc12)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C21H11F3N2OS/c22-21(23,24)13-8-9-18-17(10-13)26-20(28-18)16(11-25)19(27)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,16H/t16-/m1/s1
InChIKeyVDVBRMAHFMLSDR-MRXNPFEDSA-N
MW396.39 g/mol
LogP5.96
Rot. Bonds3

About (2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile

(2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile (PubChem CID 97017845) has the molecular formula C21H11F3N2OS and a molecular weight of 396.39 g/mol. Its IUPAC name is (2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name(2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
PubChem CID97017845
Molecular FormulaC21H11F3N2OS
Molecular Weight396.39 g/mol
Exact Mass396.05
IUPAC Name(2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
SMILESN#C[C@H](C(=O)c1cccc2ccccc12)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C21H11F3N2OS/c22-21(23,24)13-8-9-18-17(10-13)26-20(28-18)16(11-25)19(27)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,16H/t16-/m1/s1
InChIKeyVDVBRMAHFMLSDR-MRXNPFEDSA-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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Related Compounds

4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide
CID 94397001
3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
CID 5099395
(2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile
CID 100898548
(2S)-3-(furan-2-yl)-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
CID 2363355
1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone
CID 143253207
N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 4963175
N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 2321231
N-(naphthalen-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 174918233
cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine
CID 62695729
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine
CID 65220738
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
CID 68713920

Frequently Asked Questions

What is the IUPAC name of (2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile?
The IUPAC name of (2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile (CID 97017845) is (2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile.
What is the SMILES notation for (2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile?
The canonical SMILES for (2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile is N#C[C@H](C(=O)c1cccc2ccccc12)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of (2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile?
The InChIKey is VDVBRMAHFMLSDR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H11F3N2OS/c22-21(23,24)13-8-9-18-17(10-13)26-20(28-18)16(11-25)19(27)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,16H/t16-/m1/s1.
What are the key properties of (2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile?
(2R)-3-naphthalen-1-yl-3-oxo-2-[5-(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 (2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile is sourced from PubChem (CID 97017845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).