ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate

C11H12BrN3O4S — CID 168696229

IUPACethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CC(C(N)=O)CC2=O)sc1Br
InChIInChI=1S/C11H12BrN3O4S/c1-2-19-10(18)7-8(12)20-11(14-7)15-4-5(9(13)17)3-6(15)16/h5H,2-4H2,1H3,(H2,13,17)
InChIKeyRUGFLHMBGJQBDK-UHFFFAOYSA-N
MW362.21 g/mol
LogP0.92
Rot. Bonds4

About ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate

ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 168696229) has the molecular formula C11H12BrN3O4S and a molecular weight of 362.21 g/mol. Its IUPAC name is ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID168696229
Molecular FormulaC11H12BrN3O4S
Molecular Weight362.21 g/mol
Exact Mass360.97
IUPAC Nameethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CC(C(N)=O)CC2=O)sc1Br
InChIInChI=1S/C11H12BrN3O4S/c1-2-19-10(18)7-8(12)20-11(14-7)15-4-5(9(13)17)3-6(15)16/h5H,2-4H2,1H3,(H2,13,17)
InChIKeyRUGFLHMBGJQBDK-UHFFFAOYSA-N
XLogP0.92
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-1,3-thiazole-4-carboxylate
CID 168699278
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168697095
ethyl 3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylate
CID 168696251
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 168687504
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 168507161
ethyl 5-bromo-2-iodo-1,3-thiazole-4-carboxylate
CID 91903052
ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
CID 59291239
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696772
ethyl 5-bromo-2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 155124766
ethyl 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708241
ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 168659314
1-(2-amino-5-bromo-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168696869

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate (CID 168696229) is ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CC(C(N)=O)CC2=O)sc1Br.
What is the InChIKey of ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is RUGFLHMBGJQBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4S/c1-2-19-10(18)7-8(12)20-11(14-7)15-4-5(9(13)17)3-6(15)16/h5H,2-4H2,1H3,(H2,13,17).
What are the key properties of ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate?
ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 362.21 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 168696229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).