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

C12H17N3O4S2 — CID 8581482

IUPACethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)NCC(=O)NC)n1
InChIInChI=1S/C12H17N3O4S2/c1-3-19-11(18)4-8-6-20-12(15-8)21-7-10(17)14-5-9(16)13-2/h6H,3-5,7H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyJMUBBHQDKDQXEJ-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.20
Rot. Bonds8

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

ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 8581482) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID8581482
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Nameethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)NCC(=O)NC)n1
InChIInChI=1S/C12H17N3O4S2/c1-3-19-11(18)4-8-6-20-12(15-8)21-7-10(17)14-5-9(16)13-2/h6H,3-5,7H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyJMUBBHQDKDQXEJ-UHFFFAOYSA-N
XLogP0.20
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2453711
ethyl 2-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606201
ethyl 2-[2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8014346
ethyl 2-[2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3585242
ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 11905360
ethyl 2-[2-[1-(methylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 46824865
ethyl 2-[2-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606386
ethyl 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 4788075
ethyl 2-[2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606289
ethyl 2-[2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 25102654
ethyl 2-[2-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanyl-1,3-thiazol-4-yl]acetate
CID 2999955
ethyl 2-[2-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8590609

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 8581482) is ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)NCC(=O)NC)n1.
What is the InChIKey of ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is JMUBBHQDKDQXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-3-19-11(18)4-8-6-20-12(15-8)21-7-10(17)14-5-9(16)13-2/h6H,3-5,7H2,1-2H3,(H,13,16)(H,14,17).
What are the key properties of ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 331.42 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8581482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).