ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C17H19ClN2O3S2 — CID 8606386

IUPACethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)N[C@H](C)c2cccc(Cl)c2)n1
InChIInChI=1S/C17H19ClN2O3S2/c1-3-23-16(22)8-14-9-24-17(20-14)25-10-15(21)19-11(2)12-5-4-6-13(18)7-12/h4-7,9,11H,3,8,10H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyYAFARDGXWKNZAJ-LLVKDONJSA-N
MW398.94 g/mol
LogP3.87
Rot. Bonds8

About ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 8606386) has the molecular formula C17H19ClN2O3S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID8606386
Molecular FormulaC17H19ClN2O3S2
Molecular Weight398.94 g/mol
Exact Mass398.05
IUPAC Nameethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)N[C@H](C)c2cccc(Cl)c2)n1
InChIInChI=1S/C17H19ClN2O3S2/c1-3-23-16(22)8-14-9-24-17(20-14)25-10-15(21)19-11(2)12-5-4-6-13(18)7-12/h4-7,9,11H,3,8,10H2,1-2H3,(H,19,21)/t11-/m1/s1
InChIKeyYAFARDGXWKNZAJ-LLVKDONJSA-N
XLogP3.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2453711
ethyl 2-[2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8014346
ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606289
N-[1-(3-chlorophenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 47097501
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7737918
ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2348497
ethyl 2-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606201
N-[1-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4875335
ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8581482
2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 16900521
N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 42953335
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 8606386) is ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)N[C@H](C)c2cccc(Cl)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is YAFARDGXWKNZAJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19ClN2O3S2/c1-3-23-16(22)8-14-9-24-17(20-14)25-10-15(21)19-11(2)12-5-4-6-13(18)7-12/h4-7,9,11H,3,8,10H2,1-2H3,(H,19,21)/t11-/m1/s1.
What are the key properties of ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 398.94 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8606386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).