(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile

C15H9ClN4O3S2 — CID 2335297

IUPAC(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccccc3s2)n1
InChIInChI=1S/C15H9ClN4O3S2/c1-25(22,23)15-18-7-9(16)12(20-15)13(21)8(6-17)14-19-10-4-2-3-5-11(10)24-14/h2-5,7-8H,1H3/t8-/m1/s1
InChIKeyLBKIJMVWWJCENT-MRVPVSSYSA-N
MW392.85 g/mol
LogP2.63
Rot. Bonds4

About (2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile

(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile (PubChem CID 2335297) has the molecular formula C15H9ClN4O3S2 and a molecular weight of 392.85 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile
PubChem CID2335297
Molecular FormulaC15H9ClN4O3S2
Molecular Weight392.85 g/mol
Exact Mass391.98
IUPAC Name(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccccc3s2)n1
InChIInChI=1S/C15H9ClN4O3S2/c1-25(22,23)15-18-7-9(16)12(20-15)13(21)8(6-17)14-19-10-4-2-3-5-11(10)24-14/h2-5,7-8H,1H3/t8-/m1/s1
InChIKeyLBKIJMVWWJCENT-MRVPVSSYSA-N
XLogP2.63
TPSA113.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
(2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135777907
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
N-[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 4963175
N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 2321231
(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-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-[6-(diethylamino)-3-pyridinyl]acetamide
CID 52504158

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile (CID 2335297) is (2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile is CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccccc3s2)n1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile?
The InChIKey is LBKIJMVWWJCENT-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H9ClN4O3S2/c1-25(22,23)15-18-7-9(16)12(20-15)13(21)8(6-17)14-19-10-4-2-3-5-11(10)24-14/h2-5,7-8H,1H3/t8-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile?
(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile has a molecular weight of 392.85 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 2335297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).