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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Related Compounds

ethyl (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoate
CID 10381741
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate
CID 56610228
ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
CID 19978748
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
CID 10334852
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate
CID 139735139
3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid
CID 154331598
ethyl 2-methoxyimino-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 142667304
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 139694501
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
CID 53419366

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).