(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile

C13H12N2O3S2 — CID 94199272

IUPAC(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
SMILESCCS(=O)(=O)CC(=O)[C@@H](C#N)c1nc2ccccc2s1
InChIInChI=1S/C13H12N2O3S2/c1-2-20(17,18)8-11(16)9(7-14)13-15-10-5-3-4-6-12(10)19-13/h3-6,9H,2,8H2,1H3/t9-/m1/s1
InChIKeyJUMJVPNQOLLRGQ-SECBINFHSA-N
MW308.38 g/mol
LogP1.91
Rot. Bonds5

About (2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile

(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile (PubChem CID 94199272) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
PubChem CID94199272
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
SMILESCCS(=O)(=O)CC(=O)[C@@H](C#N)c1nc2ccccc2s1
InChIInChI=1S/C13H12N2O3S2/c1-2-20(17,18)8-11(16)9(7-14)13-15-10-5-3-4-6-12(10)19-13/h3-6,9H,2,8H2,1H3/t9-/m1/s1
InChIKeyJUMJVPNQOLLRGQ-SECBINFHSA-N
XLogP1.91
TPSA87.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
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-(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)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
CID 2095549
(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile
CID 2335297
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-pyridin-4-ylacetamide
CID 94817456
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-[6-(diethylamino)-3-pyridinyl]acetamide
CID 52504158
(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile
CID 7712777
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)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
CID 97259268

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile (CID 94199272) is (2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile is CCS(=O)(=O)CC(=O)[C@@H](C#N)c1nc2ccccc2s1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile?
The InChIKey is JUMJVPNQOLLRGQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-2-20(17,18)8-11(16)9(7-14)13-15-10-5-3-4-6-12(10)19-13/h3-6,9H,2,8H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile?
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile has a molecular weight of 308.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile is sourced from PubChem (CID 94199272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).