ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate

C9H10ClN3O3S — CID 168687504

IUPACethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(N2CC(Cl)CC2=O)s1
InChIInChI=1S/C9H10ClN3O3S/c1-2-16-8(15)7-11-12-9(17-7)13-4-5(10)3-6(13)14/h5H,2-4H2,1H3
InChIKeyBZBKNNOZHWCUHR-UHFFFAOYSA-N
MW275.72 g/mol
LogP1.06
Rot. Bonds3

About ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 168687504) has the molecular formula C9H10ClN3O3S and a molecular weight of 275.72 g/mol. Its IUPAC name is ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID168687504
Molecular FormulaC9H10ClN3O3S
Molecular Weight275.72 g/mol
Exact Mass275.01
IUPAC Nameethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(N2CC(Cl)CC2=O)s1
InChIInChI=1S/C9H10ClN3O3S/c1-2-16-8(15)7-11-12-9(17-7)13-4-5(10)3-6(13)14/h5H,2-4H2,1H3
InChIKeyBZBKNNOZHWCUHR-UHFFFAOYSA-N
XLogP1.06
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.72
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
CID 168687503
4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168687429
ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 168696229
ethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-1,3-thiazole-4-carboxylate
CID 168699278
ethyl 3-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168687501
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 168507161
ethyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 168687479
ethyl 4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168708241
ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168711235
ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 168659314
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168697095
1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168687260

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate (CID 168687504) is ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(N2CC(Cl)CC2=O)s1.
What is the InChIKey of ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is BZBKNNOZHWCUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O3S/c1-2-16-8(15)7-11-12-9(17-7)13-4-5(10)3-6(13)14/h5H,2-4H2,1H3.
What are the key properties of ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 275.72 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 168687504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).