ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate

C12H15ClN2O3S — CID 168507161

IUPACethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CC(CCl)CC2=O)sc1C
InChIInChI=1S/C12H15ClN2O3S/c1-3-18-11(17)10-7(2)19-12(14-10)15-6-8(5-13)4-9(15)16/h8H,3-6H2,1-2H3
InChIKeyZYKOVSAVAFHINS-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.22
Rot. Bonds4

About ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 168507161) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID168507161
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Nameethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CC(CCl)CC2=O)sc1C
InChIInChI=1S/C12H15ClN2O3S/c1-3-18-11(17)10-7(2)19-12(14-10)15-6-8(5-13)4-9(15)16/h8H,3-6H2,1-2H3
InChIKeyZYKOVSAVAFHINS-UHFFFAOYSA-N
XLogP2.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 168507167
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
ethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-1,3-thiazole-4-carboxylate
CID 168699278
ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 168659314
ethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
CID 168507145
ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 168696229
ethyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 168662155
1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509740
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 168687504
ethyl 5-methyl-2-(2-methyl-3-oxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 116526883
ethyl 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708241
ethyl 2-chloro-5-methyl-1,3-thiazole-4-carboxylate
CID 53302340

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate (CID 168507161) is ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CC(CCl)CC2=O)sc1C.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is ZYKOVSAVAFHINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-3-18-11(17)10-7(2)19-12(14-10)15-6-8(5-13)4-9(15)16/h8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 302.78 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 168507161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).