3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C19H15Cl2N3O2S — CID 75404794

IUPAC3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCCc1nc(C(C#N)C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc1C
InChIInChI=1S/C19H15Cl2N3O2S/c1-4-14-10(3)27-19(23-14)11(8-22)18(25)15-9(2)26-24-17(15)16-12(20)6-5-7-13(16)21/h5-7,11H,4H2,1-3H3
InChIKeyANYWAWCYKJYPHB-UHFFFAOYSA-N
MW420.32 g/mol
LogP5.77
Rot. Bonds5

About 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 75404794) has the molecular formula C19H15Cl2N3O2S and a molecular weight of 420.32 g/mol. Its IUPAC name is 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID75404794
Molecular FormulaC19H15Cl2N3O2S
Molecular Weight420.32 g/mol
Exact Mass419.03
IUPAC Name3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCCc1nc(C(C#N)C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc1C
InChIInChI=1S/C19H15Cl2N3O2S/c1-4-14-10(3)27-19(23-14)11(8-22)18(25)15-9(2)26-24-17(15)16-12(20)6-5-7-13(16)21/h5-7,11H,4H2,1-3H3
InChIKeyANYWAWCYKJYPHB-UHFFFAOYSA-N
XLogP5.77
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94194525
3-(2,6-dichlorophenyl)-5-methyl-N-pentan-2-yl-1,2-oxazole-4-carboxamide
CID 2886297
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
N-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 714929
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4591116
3-(2,6-dichlorophenyl)-5-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2-oxazole-4-carboxamide
CID 86836013
1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one
CID 173416899
[4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2800043
3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylbutyl)-1,2-oxazole-4-carboxamide
CID 718172
3-(2,6-dichlorophenyl)-N-heptan-2-yl-5-methyl-1,2-oxazole-4-carboxamide
CID 4618388
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 75404794) is 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is CCc1nc(C(C#N)C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)sc1C.
What is the InChIKey of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is ANYWAWCYKJYPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O2S/c1-4-14-10(3)27-19(23-14)11(8-22)18(25)15-9(2)26-24-17(15)16-12(20)6-5-7-13(16)21/h5-7,11H,4H2,1-3H3.
What are the key properties of 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 420.32 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 75404794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).