N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide

C8H6ClN3OS — CID 1120456

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide
SMILESO=C(CCl)Nc1cccc2nsnc12
InChIInChI=1S/C8H6ClN3OS/c9-4-7(13)10-5-2-1-3-6-8(5)12-14-11-6/h1-3H,4H2,(H,10,13)
InChIKeyAATZDKLUXUTSRL-UHFFFAOYSA-N
MW227.68 g/mol
LogP1.87
Rot. Bonds2

About N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide

N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide (PubChem CID 1120456) has the molecular formula C8H6ClN3OS and a molecular weight of 227.68 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide
PubChem CID1120456
Molecular FormulaC8H6ClN3OS
Molecular Weight227.68 g/mol
Exact Mass226.99
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide
SMILESO=C(CCl)Nc1cccc2nsnc12
InChIInChI=1S/C8H6ClN3OS/c9-4-7(13)10-5-2-1-3-6-8(5)12-14-11-6/h1-3H,4H2,(H,10,13)
InChIKeyAATZDKLUXUTSRL-UHFFFAOYSA-N
XLogP1.87
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.68
LogP ≤ 51.87
H-Bond Donors ≤ 51
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 N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide (CID 1120456) is N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide is O=C(CCl)Nc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide?
The InChIKey is AATZDKLUXUTSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3OS/c9-4-7(13)10-5-2-1-3-6-8(5)12-14-11-6/h1-3H,4H2,(H,10,13).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide has a molecular weight of 227.68 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-2-chloroacetamide is sourced from PubChem (CID 1120456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).