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

C13H12N2O3S — CID 50879747

IUPACmethyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2nc3ccccc3s2)C1
InChIInChI=1S/C13H12N2O3S/c1-18-12(17)8-6-11(16)15(7-8)13-14-9-4-2-3-5-10(9)19-13/h2-5,8H,6-7H2,1H3
InChIKeyPYSRDTBMFMMSDN-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.82
Rot. Bonds2

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

methyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 50879747) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID50879747
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Namemethyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2nc3ccccc3s2)C1
InChIInChI=1S/C13H12N2O3S/c1-18-12(17)8-6-11(16)15(7-8)13-14-9-4-2-3-5-10(9)19-13/h2-5,8H,6-7H2,1H3
InChIKeyPYSRDTBMFMMSDN-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-Benzothiazol-2-yl-succinamic acid
CID 680766
Cyclohexanecarboxylic acid benzothiazol-2-yl-(2-pyrrolidin-1-yl-ethyl)-amide
CID 649647
Methyl 1,3-benzothiazol-2-yl(methyl)carbamate
CID 653548
N-1,3-benzothiazol-2-yl-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide
CID 2925039
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3155574
N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 3155576
1-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7136463
(2S)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 16196778
3-[4-[1-(2-Benzothiazolyl)-4-piperazinyl]butyl]-5,5-dimethyl-4-thiazolidinone
CID 10573307
US10640498, Example 9
CID 130345312
N-(1,3-benzothiazol-2-yl)-2-(1-cyanopyrrolidin-3-ylidene)-N-methylacetamide
CID 141757245
1-(1,3-Benzothiazol-2-yl)pyrrolidin-2-one
CID 8026606

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate (CID 50879747) is methyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2nc3ccccc3s2)C1.
What is the InChIKey of methyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PYSRDTBMFMMSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-12(17)8-6-11(16)15(7-8)13-14-9-4-2-3-5-10(9)19-13/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 50879747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).