(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C14H11ClN2OS2 — CID 41099344

IUPAC(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H11ClN2OS2/c1-9-7-20-14(17-9)12(6-16)13(18)8-19-11-4-2-10(15)3-5-11/h2-5,7,12H,8H2,1H3/t12-/m0/s1
InChIKeyLKSWHLFMUKHEMK-LBPRGKRZSA-N
MW322.84 g/mol
LogP4.07
Rot. Bonds5

About (2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 41099344) has the molecular formula C14H11ClN2OS2 and a molecular weight of 322.84 g/mol. Its IUPAC name is (2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID41099344
Molecular FormulaC14H11ClN2OS2
Molecular Weight322.84 g/mol
Exact Mass322.00
IUPAC Name(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H11ClN2OS2/c1-9-7-20-14(17-9)12(6-16)13(18)8-19-11-4-2-10(15)3-5-11/h2-5,7,12H,8H2,1H3/t12-/m0/s1
InChIKeyLKSWHLFMUKHEMK-LBPRGKRZSA-N
XLogP4.07
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 8945656
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809244
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-oxobutanenitrile
CID 8935687
(2R)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8951175
(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile
CID 8950511
(2S)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953845
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-phenylsulfanylpropanoate
CID 8938933
(2R)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8950549
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylbutanenitrile
CID 9064566
(2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 9059832
4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809332

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 41099344) is (2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc([C@@H](C#N)C(=O)CSc2ccc(Cl)cc2)n1.
What is the InChIKey of (2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is LKSWHLFMUKHEMK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H11ClN2OS2/c1-9-7-20-14(17-9)12(6-16)13(18)8-19-11-4-2-10(15)3-5-11/h2-5,7,12H,8H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 322.84 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 41099344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).