N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide

C19H12F3N3O2S — CID 4963175

IUPACN-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1ccccc1C(=O)C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C19H12F3N3O2S/c1-25(18(27)19(20,21)22)14-8-4-2-6-11(14)16(26)12(10-23)17-24-13-7-3-5-9-15(13)28-17/h2-9,12H,1H3
InChIKeyXWTLDYJOXOKVAQ-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.31
Rot. Bonds4

About N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide

N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 4963175) has the molecular formula C19H12F3N3O2S and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID4963175
Molecular FormulaC19H12F3N3O2S
Molecular Weight403.39 g/mol
Exact Mass403.06
IUPAC NameN-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1ccccc1C(=O)C(C#N)c1nc2ccccc2s1
InChIInChI=1S/C19H12F3N3O2S/c1-25(18(27)19(20,21)22)14-8-4-2-6-11(14)16(26)12(10-23)17-24-13-7-3-5-9-15(13)28-17/h2-9,12H,1H3
InChIKeyXWTLDYJOXOKVAQ-UHFFFAOYSA-N
XLogP4.31
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 2321231
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
(2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
CID 97017845
(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile
CID 2335297
2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 47079389
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
3-naphthalen-2-yl-3-oxo-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
CID 5099395
2-(1,3-benzothiazol-2-yl)-3-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]-3-oxopropanenitrile
CID 71896660
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile
CID 2112293

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide (CID 4963175) is N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)c1ccccc1C(=O)C(C#N)c1nc2ccccc2s1.
What is the InChIKey of N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is XWTLDYJOXOKVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2S/c1-25(18(27)19(20,21)22)14-8-4-2-6-11(14)16(26)12(10-23)17-24-13-7-3-5-9-15(13)28-17/h2-9,12H,1H3.
What are the key properties of N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide?
N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 403.39 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 4963175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).