1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one

C12H10Br2N2OS — CID 168506318

IUPAC1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H10Br2N2OS/c13-5-7-3-11(17)16(6-7)12-15-9-4-8(14)1-2-10(9)18-12/h1-2,4,7H,3,5-6H2
InChIKeyXGWFQAGJZTWXMR-UHFFFAOYSA-N
MW390.10 g/mol
LogP3.81
Rot. Bonds2

About 1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one

1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168506318) has the molecular formula C12H10Br2N2OS and a molecular weight of 390.10 g/mol. Its IUPAC name is 1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168506318
Molecular FormulaC12H10Br2N2OS
Molecular Weight390.10 g/mol
Exact Mass387.89
IUPAC Name1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H10Br2N2OS/c13-5-7-3-11(17)16(6-7)12-15-9-4-8(14)1-2-10(9)18-12/h1-2,4,7H,3,5-6H2
InChIKeyXGWFQAGJZTWXMR-UHFFFAOYSA-N
XLogP3.81
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.10
LogP ≤ 53.81
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 1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one (CID 168506318) is 1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1nc2cc(Br)ccc2s1.
What is the InChIKey of 1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is XGWFQAGJZTWXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2OS/c13-5-7-3-11(17)16(6-7)12-15-9-4-8(14)1-2-10(9)18-12/h1-2,4,7H,3,5-6H2.
What are the key properties of 1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one?
1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 390.10 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168506318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).