methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate

C15H16N2O3S — CID 168694225

IUPACmethyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCc2nc3ccccc3s2)C1
InChIInChI=1S/C15H16N2O3S/c1-20-15(19)10-8-14(18)17(9-10)7-6-13-16-11-4-2-3-5-12(11)21-13/h2-5,10H,6-9H2,1H3
InChIKeyDUJGSDIFMRELNO-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.86
Rot. Bonds4

About methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694225) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168694225
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCc2nc3ccccc3s2)C1
InChIInChI=1S/C15H16N2O3S/c1-20-15(19)10-8-14(18)17(9-10)7-6-13-16-11-4-2-3-5-12(11)21-13/h2-5,10H,6-9H2,1H3
InChIKeyDUJGSDIFMRELNO-UHFFFAOYSA-N
XLogP1.86
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-(1-benzothiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694189
methyl 5-oxo-1-(2-quinolin-3-ylethyl)pyrrolidine-3-carboxylate
CID 168694192
methyl 1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidine-3-carboxylate
CID 168694190
N-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 108805574
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
methyl 1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693497
N-(1,3-benzothiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082469
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693211
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
methyl 5-oxo-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylate
CID 168693012
methyl 1-[2-(1H-indol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694187
methyl 5-oxo-1-(2-quinolin-6-ylethyl)pyrrolidine-3-carboxylate
CID 168694195

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate (CID 168694225) is methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCc2nc3ccccc3s2)C1.
What is the InChIKey of methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DUJGSDIFMRELNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-20-15(19)10-8-14(18)17(9-10)7-6-13-16-11-4-2-3-5-12(11)21-13/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1,3-benzothiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).