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

C12H9BrF2N2OS — CID 168506315

IUPAC4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C12H9BrF2N2OS/c13-4-6-1-10(18)17(5-6)12-16-11-8(15)2-7(14)3-9(11)19-12/h2-3,6H,1,4-5H2
InChIKeyWFAGQMLXIBLABY-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.32
Rot. Bonds2

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

4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one (PubChem CID 168506315) has the molecular formula C12H9BrF2N2OS and a molecular weight of 347.18 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
PubChem CID168506315
Molecular FormulaC12H9BrF2N2OS
Molecular Weight347.18 g/mol
Exact Mass345.96
IUPAC Name4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C12H9BrF2N2OS/c13-4-6-1-10(18)17(5-6)12-16-11-8(15)2-7(14)3-9(11)19-12/h2-3,6H,1,4-5H2
InChIKeyWFAGQMLXIBLABY-UHFFFAOYSA-N
XLogP3.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.32
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-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one (CID 168506315) is 4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The InChIKey is WFAGQMLXIBLABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2OS/c13-4-6-1-10(18)17(5-6)12-16-11-8(15)2-7(14)3-9(11)19-12/h2-3,6H,1,4-5H2.
What are the key properties of 4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one has a molecular weight of 347.18 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168506315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).