(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile

C17H10Cl2N2OS2 — CID 2095549

IUPAC(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
SMILESN#C[C@H](C(=O)CSc1cc(Cl)ccc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C17H10Cl2N2OS2/c18-10-5-6-12(19)16(7-10)23-9-14(22)11(8-20)17-21-13-3-1-2-4-15(13)24-17/h1-7,11H,9H2/t11-/m1/s1
InChIKeyLKCFHBMOPKBYNO-LLVKDONJSA-N
MW393.32 g/mol
LogP5.57
Rot. Bonds5

About (2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile

(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile (PubChem CID 2095549) has the molecular formula C17H10Cl2N2OS2 and a molecular weight of 393.32 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
PubChem CID2095549
Molecular FormulaC17H10Cl2N2OS2
Molecular Weight393.32 g/mol
Exact Mass391.96
IUPAC Name(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
SMILESN#C[C@H](C(=O)CSc1cc(Cl)ccc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C17H10Cl2N2OS2/c18-10-5-6-12(19)16(7-10)23-9-14(22)11(8-20)17-21-13-3-1-2-4-15(13)24-17/h1-7,11H,9H2/t11-/m1/s1
InChIKeyLKCFHBMOPKBYNO-LLVKDONJSA-N
XLogP5.57
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.32
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 71732701
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-oxopropanenitrile
CID 51962109
(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile
CID 7116316
(2S)-2-(5-chloro-1,3-benzothiazol-2-yl)-2-cyano-N-phenylacetamide
CID 99578086
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-prop-2-ynylacetamide
CID 100683219
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
2-(5-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-3-oxopent-4-enenitrile
CID 76888138
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile (CID 2095549) is (2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile is N#C[C@H](C(=O)CSc1cc(Cl)ccc1Cl)c1nc2ccccc2s1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile?
The InChIKey is LKCFHBMOPKBYNO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H10Cl2N2OS2/c18-10-5-6-12(19)16(7-10)23-9-14(22)11(8-20)17-21-13-3-1-2-4-15(13)24-17/h1-7,11H,9H2/t11-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile?
(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile has a molecular weight of 393.32 g/mol, XLogP of 5.57, 5 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)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile is sourced from PubChem (CID 2095549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).