ethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate

C15H22N2O5S — CID 58913335

IUPACethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate
SMILESCCOC(=O)C(C)(CC=O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H22N2O5S/c1-6-21-11(19)15(5,7-8-18)10-9-23-12(16-10)17-13(20)22-14(2,3)4/h8-9H,6-7H2,1-5H3,(H,16,17,20)
InChIKeyFHYWBVGFJBZQFS-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.90
Rot. Bonds6

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

ethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate (PubChem CID 58913335) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate
PubChem CID58913335
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Nameethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate
SMILESCCOC(=O)C(C)(CC=O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H22N2O5S/c1-6-21-11(19)15(5,7-8-18)10-9-23-12(16-10)17-13(20)22-14(2,3)4/h8-9H,6-7H2,1-5H3,(H,16,17,20)
InChIKeyFHYWBVGFJBZQFS-UHFFFAOYSA-N
XLogP2.90
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate?
The IUPAC name of ethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate (CID 58913335) is ethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate is CCOC(=O)C(C)(CC=O)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate?
The InChIKey is FHYWBVGFJBZQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-6-21-11(19)15(5,7-8-18)10-9-23-12(16-10)17-13(20)22-14(2,3)4/h8-9H,6-7H2,1-5H3,(H,16,17,20).
What are the key properties of ethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate?
ethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate has a molecular weight of 342.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobutanoate is sourced from PubChem (CID 58913335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).