2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile

C17H12N2O2S — CID 15323295

IUPAC2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
SMILESN#CC(C(=O)COc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C17H12N2O2S/c18-10-13(15(20)11-21-12-6-2-1-3-7-12)17-19-14-8-4-5-9-16(14)22-17/h1-9,13H,11H2
InChIKeyUXCRJIJKSKRUJJ-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.55
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile

2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile (PubChem CID 15323295) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
PubChem CID15323295
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
SMILESN#CC(C(=O)COc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C17H12N2O2S/c18-10-13(15(20)11-21-12-6-2-1-3-7-12)17-19-14-8-4-5-9-16(14)22-17/h1-9,13H,11H2
InChIKeyUXCRJIJKSKRUJJ-UHFFFAOYSA-N
XLogP3.55
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 71732701
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 47079389
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
CID 2095549
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-pyridin-4-ylacetamide
CID 94817456
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile
CID 7712777
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile
CID 23822844

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile (CID 15323295) is 2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile is N#CC(C(=O)COc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile?
The InChIKey is UXCRJIJKSKRUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c18-10-13(15(20)11-21-12-6-2-1-3-7-12)17-19-14-8-4-5-9-16(14)22-17/h1-9,13H,11H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile?
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile has a molecular weight of 308.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile is sourced from PubChem (CID 15323295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).