(2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile

C19H15FN2O3S2 — CID 97312099

IUPAC(2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile
SMILESCCS(=O)(=O)c1ccc(CC(=O)[C@H](C#N)c2nc3cc(F)ccc3s2)cc1
InChIInChI=1S/C19H15FN2O3S2/c1-2-27(24,25)14-6-3-12(4-7-14)9-17(23)15(11-21)19-22-16-10-13(20)5-8-18(16)26-19/h3-8,10,15H,2,9H2,1H3/t15-/m0/s1
InChIKeyDZADGAWSBWVIAZ-HNNXBMFYSA-N
MW402.47 g/mol
LogP3.65
Rot. Bonds6

About (2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile

(2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile (PubChem CID 97312099) has the molecular formula C19H15FN2O3S2 and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile
PubChem CID97312099
Molecular FormulaC19H15FN2O3S2
Molecular Weight402.47 g/mol
Exact Mass402.05
IUPAC Name(2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile
SMILESCCS(=O)(=O)c1ccc(CC(=O)[C@H](C#N)c2nc3cc(F)ccc3s2)cc1
InChIInChI=1S/C19H15FN2O3S2/c1-2-27(24,25)14-6-3-12(4-7-14)9-17(23)15(11-21)19-22-16-10-13(20)5-8-18(16)26-19/h3-8,10,15H,2,9H2,1H3/t15-/m0/s1
InChIKeyDZADGAWSBWVIAZ-HNNXBMFYSA-N
XLogP3.65
TPSA87.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile 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

(2R)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 97312098
(2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 97219308
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850583
3-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 103499778
(2R)-3-naphthalen-1-yl-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanenitrile
CID 97017845
N-(2,4-difluorophenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145925
4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide
CID 94397001
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 95573005
(2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 9492617
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 41126928

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile (CID 97312099) is (2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile is CCS(=O)(=O)c1ccc(CC(=O)[C@H](C#N)c2nc3cc(F)ccc3s2)cc1.
What is the InChIKey of (2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is DZADGAWSBWVIAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15FN2O3S2/c1-2-27(24,25)14-6-3-12(4-7-14)9-17(23)15(11-21)19-22-16-10-13(20)5-8-18(16)26-19/h3-8,10,15H,2,9H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile?
(2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 402.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 97312099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).