3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one

C10H7BrClN3OS — CID 65474782

IUPAC3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one
SMILESO=C1C(Br)CCN1c1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H7BrClN3OS/c11-5-3-4-15(10(5)16)9-6(12)1-2-7-8(9)14-17-13-7/h1-2,5H,3-4H2
InChIKeyBDVYFQAIVLSAKF-UHFFFAOYSA-N
MW332.61 g/mol
LogP2.84
Rot. Bonds1

About 3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one

3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one (PubChem CID 65474782) has the molecular formula C10H7BrClN3OS and a molecular weight of 332.61 g/mol. Its IUPAC name is 3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one
PubChem CID65474782
Molecular FormulaC10H7BrClN3OS
Molecular Weight332.61 g/mol
Exact Mass330.92
IUPAC Name3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one
SMILESO=C1C(Br)CCN1c1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H7BrClN3OS/c11-5-3-4-15(10(5)16)9-6(12)1-2-7-8(9)14-17-13-7/h1-2,5H,3-4H2
InChIKeyBDVYFQAIVLSAKF-UHFFFAOYSA-N
XLogP2.84
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.61
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one (CID 65474782) is 3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one is O=C1C(Br)CCN1c1c(Cl)ccc2nsnc12.
What is the InChIKey of 3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one?
The InChIKey is BDVYFQAIVLSAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN3OS/c11-5-3-4-15(10(5)16)9-6(12)1-2-7-8(9)14-17-13-7/h1-2,5H,3-4H2.
What are the key properties of 3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one?
3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one has a molecular weight of 332.61 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 65474782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).