ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C20H23N3O3S2 — CID 24570943

IUPACethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)N(CCC#N)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C20H23N3O3S2/c1-4-26-19(25)11-16-12-27-20(22-16)28-13-18(24)23(9-5-8-21)17-7-6-14(2)15(3)10-17/h6-7,10,12H,4-5,9,11,13H2,1-3H3
InChIKeyIXMJEJXDOBHLCL-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.90
Rot. Bonds9

About ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 24570943) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID24570943
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Nameethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)N(CCC#N)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C20H23N3O3S2/c1-4-26-19(25)11-16-12-27-20(22-16)28-13-18(24)23(9-5-8-21)17-7-6-14(2)15(3)10-17/h6-7,10,12H,4-5,9,11,13H2,1-3H3
InChIKeyIXMJEJXDOBHLCL-UHFFFAOYSA-N
XLogP3.90
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606201
ethyl 2-[2-[2-cyanoethyl(methyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575673
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328115
ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate
CID 2999955
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24569849
ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80575808
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 78833376
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 43067884
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 42326083
N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7692214
ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 4817386

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 24570943) is ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)N(CCC#N)c2ccc(C)c(C)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is IXMJEJXDOBHLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-4-26-19(25)11-16-12-27-20(22-16)28-13-18(24)23(9-5-8-21)17-7-6-14(2)15(3)10-17/h6-7,10,12H,4-5,9,11,13H2,1-3H3.
What are the key properties of ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 417.56 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 24570943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).