4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one

C13H13BrN2O2S — CID 168504168

IUPAC4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESCOc1ccc2nc(N3CC(CBr)CC3=O)sc2c1
InChIInChI=1S/C13H13BrN2O2S/c1-18-9-2-3-10-11(5-9)19-13(15-10)16-7-8(6-14)4-12(16)17/h2-3,5,8H,4,6-7H2,1H3
InChIKeyBVMJKVRIOOXYID-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.05
Rot. Bonds3

About 4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one

4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one (PubChem CID 168504168) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
PubChem CID168504168
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESCOc1ccc2nc(N3CC(CBr)CC3=O)sc2c1
InChIInChI=1S/C13H13BrN2O2S/c1-18-9-2-3-10-11(5-9)19-13(15-10)16-7-8(6-14)4-12(16)17/h2-3,5,8H,4,6-7H2,1H3
InChIKeyBVMJKVRIOOXYID-UHFFFAOYSA-N
XLogP3.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168507489
4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504449
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708570
1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506318
S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705244
4-(aminomethyl)-1-(6-bromo-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168661404
4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168699556
4-ethenyl-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168684485
(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 9003928
4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168506315
[1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677837
[1-(6-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674541

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one (CID 168504168) is 4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one is COc1ccc2nc(N3CC(CBr)CC3=O)sc2c1.
What is the InChIKey of 4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The InChIKey is BVMJKVRIOOXYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-18-9-2-3-10-11(5-9)19-13(15-10)16-7-8(6-14)4-12(16)17/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one has a molecular weight of 341.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168504168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).