(2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C16H16N2O3S2 — CID 97251747

IUPAC(2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCCc1ccc(C(=O)[C@H](C#N)c2nc(C)cs2)cc1S(C)(=O)=O
InChIInChI=1S/C16H16N2O3S2/c1-4-11-5-6-12(7-14(11)23(3,20)21)15(19)13(8-17)16-18-10(2)9-22-16/h5-7,9,13H,4H2,1-3H3/t13-/m0/s1
InChIKeyRVTFEYWKCHTFBG-ZDUSSCGKSA-N
MW348.45 g/mol
LogP2.91
Rot. Bonds5

About (2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

(2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 97251747) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID97251747
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name(2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCCc1ccc(C(=O)[C@H](C#N)c2nc(C)cs2)cc1S(C)(=O)=O
InChIInChI=1S/C16H16N2O3S2/c1-4-11-5-6-12(7-14(11)23(3,20)21)15(19)13(8-17)16-18-10(2)9-22-16/h5-7,9,13H,4H2,1-3H3/t13-/m0/s1
InChIKeyRVTFEYWKCHTFBG-ZDUSSCGKSA-N
XLogP2.91
TPSA87.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
(2S)-3-(6-ethylsulfanyl-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95352714
(2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95980077
3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981877
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 86981913
(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97252320
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile
CID 75374997
(2S)-3-[3-(imidazol-1-ylmethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 124732989
N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide
CID 86981886
(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 8892627
(2R)-3-(1-benzofuran-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 2323220
3-(2,3-dimethyl-1H-indol-7-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981800

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 97251747) is (2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is CCc1ccc(C(=O)[C@H](C#N)c2nc(C)cs2)cc1S(C)(=O)=O.
What is the InChIKey of (2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is RVTFEYWKCHTFBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-4-11-5-6-12(7-14(11)23(3,20)21)15(19)13(8-17)16-18-10(2)9-22-16/h5-7,9,13H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
(2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 348.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-ethyl-3-methylsulfonylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 97251747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).