ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate

C12H16N4O4S — CID 139631297

IUPACethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H16N4O4S/c1-5-19-9(17)8(16-13)7-6-21-10(14-7)15-11(18)20-12(2,3)4/h6H,5H2,1-4H3,(H,14,15,18)
InChIKeyHYRUMYVNPFMWLC-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.07
Rot. Bonds4

About ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 139631297) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
PubChem CID139631297
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Nameethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H16N4O4S/c1-5-19-9(17)8(16-13)7-6-21-10(14-7)15-11(18)20-12(2,3)4/h6H,5H2,1-4H3,(H,14,15,18)
InChIKeyHYRUMYVNPFMWLC-UHFFFAOYSA-N
XLogP2.07
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate (CID 139631297) is ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)C(=[N+]=[N-])c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HYRUMYVNPFMWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-5-19-9(17)8(16-13)7-6-21-10(14-7)15-11(18)20-12(2,3)4/h6H,5H2,1-4H3,(H,14,15,18).
What are the key properties of ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 312.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 139631297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).