methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate

C13H12N2O3S — CID 166609003

IUPACmethyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCCC3=O)sc2c1
InChIInChI=1S/C13H12N2O3S/c1-18-12(17)8-4-5-9-10(7-8)19-13(14-9)15-6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3
InChIKeyQKJNUTULZSRASZ-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.21
Rot. Bonds2

About methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate

methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate (PubChem CID 166609003) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
PubChem CID166609003
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Namemethyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCCC3=O)sc2c1
InChIInChI=1S/C13H12N2O3S/c1-18-12(17)8-4-5-9-10(7-8)19-13(14-9)15-6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3
InChIKeyQKJNUTULZSRASZ-UHFFFAOYSA-N
XLogP2.21
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate (CID 166609003) is methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(N3CCCC3=O)sc2c1.
What is the InChIKey of methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is QKJNUTULZSRASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-12(17)8-4-5-9-10(7-8)19-13(14-9)15-6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate?
methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 166609003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).