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

C13H13BrN2OS — CID 168504449

IUPAC4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESCc1ccc2nc(N3CC(CBr)CC3=O)sc2c1
InChIInChI=1S/C13H13BrN2OS/c1-8-2-3-10-11(4-8)18-13(15-10)16-7-9(6-14)5-12(16)17/h2-4,9H,5-7H2,1H3
InChIKeyORNAVHXQKZAMKT-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.35
Rot. Bonds2

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

4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one (PubChem CID 168504449) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
PubChem CID168504449
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESCc1ccc2nc(N3CC(CBr)CC3=O)sc2c1
InChIInChI=1S/C13H13BrN2OS/c1-8-2-3-10-11(4-8)18-13(15-10)16-7-9(6-14)5-12(16)17/h2-4,9H,5-7H2,1H3
InChIKeyORNAVHXQKZAMKT-UHFFFAOYSA-N
XLogP3.35
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one (CID 168504449) is 4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one is Cc1ccc2nc(N3CC(CBr)CC3=O)sc2c1.
What is the InChIKey of 4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The InChIKey is ORNAVHXQKZAMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-8-2-3-10-11(4-8)18-13(15-10)16-7-9(6-14)5-12(16)17/h2-4,9H,5-7H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one has a molecular weight of 325.23 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168504449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).