ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate

C12H19N3O3S — CID 120630693

IUPACethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NC(=O)c1csc(CCN)n1
InChIInChI=1S/C12H19N3O3S/c1-4-18-11(17)12(2,3)15-10(16)8-7-19-9(14-8)5-6-13/h7H,4-6,13H2,1-3H3,(H,15,16)
InChIKeyZDDFKKDEXDCWPX-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.72
Rot. Bonds6

About ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate

ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate (PubChem CID 120630693) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate
PubChem CID120630693
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nameethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NC(=O)c1csc(CCN)n1
InChIInChI=1S/C12H19N3O3S/c1-4-18-11(17)12(2,3)15-10(16)8-7-19-9(14-8)5-6-13/h7H,4-6,13H2,1-3H3,(H,15,16)
InChIKeyZDDFKKDEXDCWPX-UHFFFAOYSA-N
XLogP0.72
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate (CID 120630693) is ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NC(=O)c1csc(CCN)n1.
What is the InChIKey of ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate?
The InChIKey is ZDDFKKDEXDCWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-4-18-11(17)12(2,3)15-10(16)8-7-19-9(14-8)5-6-13/h7H,4-6,13H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate?
ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate has a molecular weight of 285.37 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 120630693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).