4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid

C15H9N3O2S — CID 118642145

IUPAC4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid
SMILESCc1ccc(C#Cc2ccnc(C(=O)O)c2)c2nsnc12
InChIInChI=1S/C15H9N3O2S/c1-9-2-4-11(14-13(9)17-21-18-14)5-3-10-6-7-16-12(8-10)15(19)20/h2,4,6-8H,1H3,(H,19,20)
InChIKeyJBYZVFCRTHJIJP-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.49
Rot. Bonds1

About 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid

4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid (PubChem CID 118642145) has the molecular formula C15H9N3O2S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid
PubChem CID118642145
Molecular FormulaC15H9N3O2S
Molecular Weight295.32 g/mol
Exact Mass295.04
IUPAC Name4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid
SMILESCc1ccc(C#Cc2ccnc(C(=O)O)c2)c2nsnc12
InChIInChI=1S/C15H9N3O2S/c1-9-2-4-11(14-13(9)17-21-18-14)5-3-10-6-7-16-12(8-10)15(19)20/h2,4,6-8H,1H3,(H,19,20)
InChIKeyJBYZVFCRTHJIJP-UHFFFAOYSA-N
XLogP2.49
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]benzoic acid
CID 118642155
4-[4-(methylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170464379
6-methyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)pyridine-2-carboxylic acid
CID 118636793
4-[(3-chloro-4-methylphenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 63651885
4-(2,6-difluoro-3-methylanilino)pyridine-2-carboxylic acid
CID 82819801
4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid
CID 162688796
4-[2-[3,5-bis(carboxylatomethoxy)phenyl]ethynyl]pyridine-2-carboxylate;4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylic acid;europium(3+)
CID 172808567
4-(2,4-dimethylanilino)pyridine-2-carboxylic acid
CID 43326120
4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid
CID 90335060
4-cyano-N-(3,4-dimethylphenyl)-N-methylpyridine-2-carboxamide
CID 115116809
tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+)
CID 162054318
2-hydroxy-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid
CID 136511062

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid (CID 118642145) is 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid is Cc1ccc(C#Cc2ccnc(C(=O)O)c2)c2nsnc12.
What is the InChIKey of 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid?
The InChIKey is JBYZVFCRTHJIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2S/c1-9-2-4-11(14-13(9)17-21-18-14)5-3-10-6-7-16-12(8-10)15(19)20/h2,4,6-8H,1H3,(H,19,20).
What are the key properties of 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid?
4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118642145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).