diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate

C11H16N2O4S — CID 54568864

IUPACdiethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cnc(N)s1)C(=O)OCC
InChIInChI=1S/C11H16N2O4S/c1-3-16-9(14)8(10(15)17-4-2)5-7-6-13-11(12)18-7/h6,8H,3-5H2,1-2H3,(H2,12,13)
InChIKeyZVURBCFDXXIGSV-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.01
Rot. Bonds6

About diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate

diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate (PubChem CID 54568864) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate
PubChem CID54568864
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namediethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cnc(N)s1)C(=O)OCC
InChIInChI=1S/C11H16N2O4S/c1-3-16-9(14)8(10(15)17-4-2)5-7-6-13-11(12)18-7/h6,8H,3-5H2,1-2H3,(H2,12,13)
InChIKeyZVURBCFDXXIGSV-UHFFFAOYSA-N
XLogP1.01
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate
CID 170884990
dipropan-2-yl 2-[(2-methyl-1,3-thiazol-5-yl)methyl]propanedioate
CID 103972703
3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid
CID 86760124
2-(2-amino-1,3-thiazol-5-yl)acetic acid;methoxymethane
CID 126619372
ethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl-(2-methylpropyl)amino]acetate;hydrochloride
CID 120898778
5-(2-propoxyethyl)-1,3-thiazol-2-amine
CID 106458138
diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate
CID 79460234
5-ethyl-1,3-thiazol-2-amine;thiourea
CID 160637365
2-(2-amino-1,3-thiazol-5-yl)-N-methylacetamide
CID 43840159
tert-butyl 2-(2-amino-1,3-thiazol-5-yl)acetate
CID 133058846
ethyl 2-[(2-amino-1,3-thiazol-5-yl)methylamino]-2-(oxan-3-yl)acetate;hydrochloride
CID 120905080
methyl 2-[(2-amino-1,3-thiazol-5-yl)methylsulfanyl]acetate
CID 79774327

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate (CID 54568864) is diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate is CCOC(=O)C(Cc1cnc(N)s1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate?
The InChIKey is ZVURBCFDXXIGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-3-16-9(14)8(10(15)17-4-2)5-7-6-13-11(12)18-7/h6,8H,3-5H2,1-2H3,(H2,12,13).
What are the key properties of diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate?
diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate has a molecular weight of 272.33 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate is sourced from PubChem (CID 54568864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).