1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one

C10H8ClN3OS — CID 168689724

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1ccc2nsnc2c1
InChIInChI=1S/C10H8ClN3OS/c11-6-3-10(15)14(5-6)7-1-2-8-9(4-7)13-16-12-8/h1-2,4,6H,3,5H2
InChIKeyZPYUDJDWCODEIA-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.04
Rot. Bonds1

About 1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one

1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one (PubChem CID 168689724) has the molecular formula C10H8ClN3OS and a molecular weight of 253.71 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one
PubChem CID168689724
Molecular FormulaC10H8ClN3OS
Molecular Weight253.71 g/mol
Exact Mass253.01
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1ccc2nsnc2c1
InChIInChI=1S/C10H8ClN3OS/c11-6-3-10(15)14(5-6)7-1-2-8-9(4-7)13-16-12-8/h1-2,4,6H,3,5H2
InChIKeyZPYUDJDWCODEIA-UHFFFAOYSA-N
XLogP2.04
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.04
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-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one
CID 168688400
4-chloro-1-(2-methylquinolin-6-yl)pyrrolidin-2-one
CID 168688156
4-chloro-1-(2,3-dimethylindazol-6-yl)pyrrolidin-2-one
CID 168688226
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
4-chloro-1-(4-iodophenyl)pyrrolidin-2-one
CID 168689225
4-chloro-1-(4-sulfanylphenyl)pyrrolidin-2-one
CID 168689243
1-(3-aminophenyl)-4-chloropyrrolidin-2-one
CID 168689822
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 168689188
4-chloro-1-(1-methylindol-5-yl)pyrrolidin-2-one
CID 168688428
4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168689640
2-amino-4-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168689165

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one (CID 168689724) is 1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one is O=C1CC(Cl)CN1c1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one?
The InChIKey is ZPYUDJDWCODEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3OS/c11-6-3-10(15)14(5-6)7-1-2-8-9(4-7)13-16-12-8/h1-2,4,6H,3,5H2.
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one?
1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one has a molecular weight of 253.71 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168689724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).