(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate

C15H16N2O3S — CID 3650575

IUPAC(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncsc2c1)C(=O)N1CCCC1
InChIInChI=1S/C15H16N2O3S/c1-10(14(18)17-6-2-3-7-17)20-15(19)11-4-5-12-13(8-11)21-9-16-12/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyNMYXDWLWTSBUNK-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.46
Rot. Bonds3

About (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate (PubChem CID 3650575) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate
PubChem CID3650575
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncsc2c1)C(=O)N1CCCC1
InChIInChI=1S/C15H16N2O3S/c1-10(14(18)17-6-2-3-7-17)20-15(19)11-4-5-12-13(8-11)21-9-16-12/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyNMYXDWLWTSBUNK-UHFFFAOYSA-N
XLogP2.46
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-oxo-1-pyrrolidin-1-ylpropan-2-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 (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate?
The IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate (CID 3650575) is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate is CC(OC(=O)c1ccc2ncsc2c1)C(=O)N1CCCC1.
What is the InChIKey of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate?
The InChIKey is NMYXDWLWTSBUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10(14(18)17-6-2-3-7-17)20-15(19)11-4-5-12-13(8-11)21-9-16-12/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate?
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3650575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).