3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

C19H13ClN2OS — CID 23905834

IUPAC3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
SMILESCc1ccc(-c2csc(C(C#N)C(=O)c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C19H13ClN2OS/c1-12-5-7-13(8-6-12)17-11-24-19(22-17)16(10-21)18(23)14-3-2-4-15(20)9-14/h2-9,11,16H,1H3
InChIKeyNHMXTBLCMMKGQS-UHFFFAOYSA-N
MW352.85 g/mol
LogP5.26
Rot. Bonds4

About 3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile

3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (PubChem CID 23905834) has the molecular formula C19H13ClN2OS and a molecular weight of 352.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
PubChem CID23905834
Molecular FormulaC19H13ClN2OS
Molecular Weight352.85 g/mol
Exact Mass352.04
IUPAC Name3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
SMILESCc1ccc(-c2csc(C(C#N)C(=O)c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C19H13ClN2OS/c1-12-5-7-13(8-6-12)17-11-24-19(22-17)16(10-21)18(23)14-3-2-4-15(20)9-14/h2-9,11,16H,1H3
InChIKeyNHMXTBLCMMKGQS-UHFFFAOYSA-N
XLogP5.26
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.85
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide
CID 86981780
3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide
CID 4796016
3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide
CID 41117434
(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 8892627
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 23800147
(2S)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070615
(2R)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070616
3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981877
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
CID 32627234
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methyl-3H-benzimidazol-5-yl)-3-oxopropanenitrile
CID 166369633
(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97252320

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile (CID 23905834) is 3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is Cc1ccc(-c2csc(C(C#N)C(=O)c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
The InChIKey is NHMXTBLCMMKGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2OS/c1-12-5-7-13(8-6-12)17-11-24-19(22-17)16(10-21)18(23)14-3-2-4-15(20)9-14/h2-9,11,16H,1H3.
What are the key properties of 3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile?
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile has a molecular weight of 352.85 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 23905834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).