N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide

C20H14ClN3O2S — CID 86981780

IUPACN-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C20H14ClN3O2S/c1-12(25)23-16-4-2-3-14(9-16)19(26)17(10-22)20-24-18(11-27-20)13-5-7-15(21)8-6-13/h2-9,11,17H,1H3,(H,23,25)
InChIKeyNRZLAMIJEWRTRZ-UHFFFAOYSA-N
MW395.87 g/mol
LogP4.91
Rot. Bonds5

About N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide

N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide (PubChem CID 86981780) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide
PubChem CID86981780
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC NameN-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C20H14ClN3O2S/c1-12(25)23-16-4-2-3-14(9-16)19(26)17(10-22)20-24-18(11-27-20)13-5-7-15(21)8-6-13/h2-9,11,17H,1H3,(H,23,25)
InChIKeyNRZLAMIJEWRTRZ-UHFFFAOYSA-N
XLogP4.91
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
3-[(2S)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]-N,N-dimethylbenzenesulfonamide
CID 41117434
N-[3-[2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetyl]phenyl]cyclopropanecarboxamide
CID 86981886
3-[2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetyl]-N,N-dimethylbenzenesulfonamide
CID 4796016
(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
(2R)-3-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 8892627
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55649885
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
CID 32627234
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 177341578
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 23800147
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[1-(2-fluorophenyl)pyrazol-3-yl]-3-oxopropanenitrile
CID 78869439

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide?
The IUPAC name of N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide (CID 86981780) is N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1.
What is the InChIKey of N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide?
The InChIKey is NRZLAMIJEWRTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c1-12(25)23-16-4-2-3-14(9-16)19(26)17(10-22)20-24-18(11-27-20)13-5-7-15(21)8-6-13/h2-9,11,17H,1H3,(H,23,25).
What are the key properties of N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide?
N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide has a molecular weight of 395.87 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoacetyl]phenyl]acetamide is sourced from PubChem (CID 86981780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).