(2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile

C19H11N3O2S — CID 97017969

IUPAC(2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile
SMILESN#C[C@@H](C(=O)c1ccc(-c2cnco2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H11N3O2S/c20-9-14(19-22-15-3-1-2-4-17(15)25-19)18(23)13-7-5-12(6-8-13)16-10-21-11-24-16/h1-8,10-11,14H/t14-/m0/s1
InChIKeyLMOGBIYLRLUREO-AWEZNQCLSA-N
MW345.38 g/mol
LogP4.44
Rot. Bonds4

About (2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile

(2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile (PubChem CID 97017969) has the molecular formula C19H11N3O2S and a molecular weight of 345.38 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile
PubChem CID97017969
Molecular FormulaC19H11N3O2S
Molecular Weight345.38 g/mol
Exact Mass345.06
IUPAC Name(2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile
SMILESN#C[C@@H](C(=O)c1ccc(-c2cnco2)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H11N3O2S/c20-9-14(19-22-15-3-1-2-4-17(15)25-19)18(23)13-7-5-12(6-8-13)16-10-21-11-24-16/h1-8,10-11,14H/t14-/m0/s1
InChIKeyLMOGBIYLRLUREO-AWEZNQCLSA-N
XLogP4.44
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile
CID 7116316
(2R)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-oxopropanenitrile
CID 51962109
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)-2-cyano-N-pyridin-4-ylacetamide
CID 94817456
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile
CID 51941997
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
CID 97259268
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile
CID 2112293
(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile
CID 2335297

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile (CID 97017969) is (2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile is N#C[C@@H](C(=O)c1ccc(-c2cnco2)cc1)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile?
The InChIKey is LMOGBIYLRLUREO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H11N3O2S/c20-9-14(19-22-15-3-1-2-4-17(15)25-19)18(23)13-7-5-12(6-8-13)16-10-21-11-24-16/h1-8,10-11,14H/t14-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile?
(2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile has a molecular weight of 345.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-yl)-3-[4-(1,3-oxazol-5-yl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 97017969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).