ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate

C12H16N2O5S — CID 53419366

IUPACethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cnc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C12H16N2O5S/c1-5-18-9(16)8(15)7-6-13-10(20-7)14-11(17)19-12(2,3)4/h6H,5H2,1-4H3,(H,13,14,17)
InChIKeyMVPUGQYPEXFZEB-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.24
Rot. Bonds4

About ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate

ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate (PubChem CID 53419366) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
PubChem CID53419366
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cnc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C12H16N2O5S/c1-5-18-9(16)8(15)7-6-13-10(20-7)14-11(17)19-12(2,3)4/h6H,5H2,1-4H3,(H,13,14,17)
InChIKeyMVPUGQYPEXFZEB-UHFFFAOYSA-N
XLogP2.24
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
CID 45117870
tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
CID 118106608
ethyl 2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]propanoate
CID 178130924
3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid
CID 86760124
ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate
CID 171898336
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]acetate
CID 22349665
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
CID 22036048
tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide
CID 157072375
ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 139631297
ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid
CID 161014927
tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate
CID 174824954
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-[1,3]thiazolo[4,5-c]pyridine-6-carboxylate
CID 170948135

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate (CID 53419366) is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cnc(NC(=O)OC(C)(C)C)s1.
What is the InChIKey of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate?
The InChIKey is MVPUGQYPEXFZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-5-18-9(16)8(15)7-6-13-10(20-7)14-11(17)19-12(2,3)4/h6H,5H2,1-4H3,(H,13,14,17).
What are the key properties of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate?
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate has a molecular weight of 300.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate is sourced from PubChem (CID 53419366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).