4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide

C18H10F3N3O2S — CID 94397001

IUPAC4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide
SMILESN#C[C@H](C(=O)c1ccc(C(N)=O)cc1)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H10F3N3O2S/c19-18(20,21)11-5-6-14-13(7-11)24-17(27-14)12(8-22)15(25)9-1-3-10(4-2-9)16(23)26/h1-7,12H,(H2,23,26)/t12-/m1/s1
InChIKeyYFPQUPGRLGXCJJ-GFCCVEGCSA-N
MW389.36 g/mol
LogP3.90
Rot. Bonds4

About 4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide

4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide (PubChem CID 94397001) has the molecular formula C18H10F3N3O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is 4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide.

Molecular Properties

Compound Name4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide
PubChem CID94397001
Molecular FormulaC18H10F3N3O2S
Molecular Weight389.36 g/mol
Exact Mass389.04
IUPAC Name4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide
SMILESN#C[C@H](C(=O)c1ccc(C(N)=O)cc1)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C18H10F3N3O2S/c19-18(20,21)11-5-6-14-13(7-11)24-17(27-14)12(8-22)15(25)9-1-3-10(4-2-9)16(23)26/h1-7,12H,(H2,23,26)/t12-/m1/s1
InChIKeyYFPQUPGRLGXCJJ-GFCCVEGCSA-N
XLogP3.90
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
CID 97017845
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
cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine
CID 62695729
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine
CID 65220738
5-(trifluoromethyl)-1,3-benzothiazole-2-carboxylic acid
CID 68713920
(2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 97219308
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine
CID 11651818
3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 103801562

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide?
The IUPAC name of 4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide (CID 94397001) is 4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide.
What is the SMILES notation for 4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide?
The canonical SMILES for 4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide is N#C[C@H](C(=O)c1ccc(C(N)=O)cc1)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide?
The InChIKey is YFPQUPGRLGXCJJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H10F3N3O2S/c19-18(20,21)11-5-6-14-13(7-11)24-17(27-14)12(8-22)15(25)9-1-3-10(4-2-9)16(23)26/h1-7,12H,(H2,23,26)/t12-/m1/s1.
What are the key properties of 4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide?
4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide has a molecular weight of 389.36 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide is sourced from PubChem (CID 94397001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).