tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate

C13H18N2O5S — CID 88751373

IUPACtert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)C(C=O)c1nc(C(=O)OC(C)(C)C)sc1N
InChIInChI=1S/C13H18N2O5S/c1-5-19-11(17)7(6-16)8-9(14)21-10(15-8)12(18)20-13(2,3)4/h6-7H,5,14H2,1-4H3
InChIKeyZZRXHJHHSBDREL-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.53
Rot. Bonds5

About tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate

tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate (PubChem CID 88751373) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate
PubChem CID88751373
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Nametert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)C(C=O)c1nc(C(=O)OC(C)(C)C)sc1N
InChIInChI=1S/C13H18N2O5S/c1-5-19-11(17)7(6-16)8-9(14)21-10(15-8)12(18)20-13(2,3)4/h6-7H,5,14H2,1-4H3
InChIKeyZZRXHJHHSBDREL-UHFFFAOYSA-N
XLogP1.53
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate?
The IUPAC name of tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate (CID 88751373) is tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate is CCOC(=O)C(C=O)c1nc(C(=O)OC(C)(C)C)sc1N.
What is the InChIKey of tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate?
The InChIKey is ZZRXHJHHSBDREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-5-19-11(17)7(6-16)8-9(14)21-10(15-8)12(18)20-13(2,3)4/h6-7H,5,14H2,1-4H3.
What are the key properties of tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate?
tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-(1-ethoxy-1,3-dioxopropan-2-yl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 88751373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).