ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate

C13H20N2O3S — CID 3296893

IUPACethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCCC(C)C(=O)Nc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C13H20N2O3S/c1-4-6-9(3)12(17)15-13-14-10(8-19-13)7-11(16)18-5-2/h8-9H,4-7H2,1-3H3,(H,14,15,17)
InChIKeyJZXQTFLPKMIBJK-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.62
Rot. Bonds7

About ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 3296893) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate
PubChem CID3296893
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate
SMILESCCCC(C)C(=O)Nc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C13H20N2O3S/c1-4-6-9(3)12(17)15-13-14-10(8-19-13)7-11(16)18-5-2/h8-9H,4-7H2,1-3H3,(H,14,15,17)
InChIKeyJZXQTFLPKMIBJK-UHFFFAOYSA-N
XLogP2.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate (CID 3296893) is ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate is CCCC(C)C(=O)Nc1nc(CC(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is JZXQTFLPKMIBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-6-9(3)12(17)15-13-14-10(8-19-13)7-11(16)18-5-2/h8-9H,4-7H2,1-3H3,(H,14,15,17).
What are the key properties of ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 284.38 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-methylpentanoylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3296893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).