N-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide

C12H7ClN4OS — CID 2041344

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide
SMILESO=C(Nc1cccc2nsnc12)c1cccnc1Cl
InChIInChI=1S/C12H7ClN4OS/c13-11-7(3-2-6-14-11)12(18)15-8-4-1-5-9-10(8)17-19-16-9/h1-6H,(H,15,18)
InChIKeyLXOOLQHIHAIAAC-UHFFFAOYSA-N
MW290.74 g/mol
LogP2.99
Rot. Bonds2

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

N-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide (PubChem CID 2041344) has the molecular formula C12H7ClN4OS and a molecular weight of 290.74 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide
PubChem CID2041344
Molecular FormulaC12H7ClN4OS
Molecular Weight290.74 g/mol
Exact Mass290.00
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide
SMILESO=C(Nc1cccc2nsnc12)c1cccnc1Cl
InChIInChI=1S/C12H7ClN4OS/c13-11-7(3-2-6-14-11)12(18)15-8-4-1-5-9-10(8)17-19-16-9/h1-6H,(H,15,18)
InChIKeyLXOOLQHIHAIAAC-UHFFFAOYSA-N
XLogP2.99
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide (CID 2041344) is N-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide is O=C(Nc1cccc2nsnc12)c1cccnc1Cl.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide?
The InChIKey is LXOOLQHIHAIAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4OS/c13-11-7(3-2-6-14-11)12(18)15-8-4-1-5-9-10(8)17-19-16-9/h1-6H,(H,15,18).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide has a molecular weight of 290.74 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 2041344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).