(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile

C16H16N2O2S — CID 97259268

IUPAC(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
SMILESC[C@@H]1C[C@H](C(=O)[C@@H](C#N)c2nc3ccccc3s2)CCO1
InChIInChI=1S/C16H16N2O2S/c1-10-8-11(6-7-20-10)15(19)12(9-17)16-18-13-4-2-3-5-14(13)21-16/h2-5,10-12H,6-8H2,1H3/t10-,11-,12-/m1/s1
InChIKeyUUYMCORNRFIJQZ-IJLUTSLNSA-N
MW300.38 g/mol
LogP3.29
Rot. Bonds3

About (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile

(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile (PubChem CID 97259268) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
PubChem CID97259268
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
SMILESC[C@@H]1C[C@H](C(=O)[C@@H](C#N)c2nc3ccccc3s2)CCO1
InChIInChI=1S/C16H16N2O2S/c1-10-8-11(6-7-20-10)15(19)12(9-17)16-18-13-4-2-3-5-14(13)21-16/h2-5,10-12H,6-8H2,1H3/t10-,11-,12-/m1/s1
InChIKeyUUYMCORNRFIJQZ-IJLUTSLNSA-N
XLogP3.29
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile with MolForge

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-yl)-3-oxo-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propanenitrile
CID 94195968
(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)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
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)-2-(1,3-benzothiazol-2-yl)-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile
CID 94195963
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-3-oxopropanenitrile
CID 94195965
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile
CID 47049702
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile (CID 97259268) is (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile is C[C@@H]1C[C@H](C(=O)[C@@H](C#N)c2nc3ccccc3s2)CCO1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile?
The InChIKey is UUYMCORNRFIJQZ-IJLUTSLNSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10-8-11(6-7-20-10)15(19)12(9-17)16-18-13-4-2-3-5-14(13)21-16/h2-5,10-12H,6-8H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile?
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile has a molecular weight of 300.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile is sourced from PubChem (CID 97259268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).