ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate

C12H15ClN2O5S — CID 135388023

IUPACethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1nc(NC(=O)OC(C)(C)C)sc1Cl
InChIInChI=1S/C12H15ClN2O5S/c1-5-19-9(17)7(16)6-8(13)21-10(14-6)15-11(18)20-12(2,3)4/h5H2,1-4H3,(H,14,15,18)
InChIKeyWUINNJULOAOCQB-UHFFFAOYSA-N
MW334.78 g/mol
LogP2.89
Rot. Bonds4

About ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate

ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate (PubChem CID 135388023) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate
PubChem CID135388023
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Nameethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1nc(NC(=O)OC(C)(C)C)sc1Cl
InChIInChI=1S/C12H15ClN2O5S/c1-5-19-9(17)7(16)6-8(13)21-10(14-6)15-11(18)20-12(2,3)4/h5H2,1-4H3,(H,14,15,18)
InChIKeyWUINNJULOAOCQB-UHFFFAOYSA-N
XLogP2.89
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate (CID 135388023) is ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate is CCOC(=O)C(=O)c1nc(NC(=O)OC(C)(C)C)sc1Cl.
What is the InChIKey of ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
The InChIKey is WUINNJULOAOCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-5-19-9(17)7(16)6-8(13)21-10(14-6)15-11(18)20-12(2,3)4/h5H2,1-4H3,(H,14,15,18).
What are the key properties of ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate?
ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate has a molecular weight of 334.78 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetate is sourced from PubChem (CID 135388023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).