2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide

C23H17FN6S2 — CID 155544549

IUPAC2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide
SMILESCc1cccc(-c2nn(CC(=S)Nc3cccc(F)c3)cc2-c2ccc3nsnc3c2)n1
InChIInChI=1S/C23H17FN6S2/c1-14-4-2-7-20(25-14)23-18(15-8-9-19-21(10-15)29-32-28-19)12-30(27-23)13-22(31)26-17-6-3-5-16(24)11-17/h2-12H,13H2,1H3,(H,26,31)
InChIKeyTVWMUKRZUMLJMU-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.50
Rot. Bonds5

About 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide

2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide (PubChem CID 155544549) has the molecular formula C23H17FN6S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide
PubChem CID155544549
Molecular FormulaC23H17FN6S2
Molecular Weight460.56 g/mol
Exact Mass460.09
IUPAC Name2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide
SMILESCc1cccc(-c2nn(CC(=S)Nc3cccc(F)c3)cc2-c2ccc3nsnc3c2)n1
InChIInChI=1S/C23H17FN6S2/c1-14-4-2-7-20(25-14)23-18(15-8-9-19-21(10-15)29-32-28-19)12-30(27-23)13-22(31)26-17-6-3-5-16(24)11-17/h2-12H,13H2,1H3,(H,26,31)
InChIKeyTVWMUKRZUMLJMU-UHFFFAOYSA-N
XLogP5.50
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide (CID 155544549) is 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide is Cc1cccc(-c2nn(CC(=S)Nc3cccc(F)c3)cc2-c2ccc3nsnc3c2)n1.
What is the InChIKey of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide?
The InChIKey is TVWMUKRZUMLJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6S2/c1-14-4-2-7-20(25-14)23-18(15-8-9-19-21(10-15)29-32-28-19)12-30(27-23)13-22(31)26-17-6-3-5-16(24)11-17/h2-12H,13H2,1H3,(H,26,31).
What are the key properties of 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide?
2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide has a molecular weight of 460.56 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzothiadiazol-5-yl)-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-(3-fluorophenyl)ethanethioamide is sourced from PubChem (CID 155544549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).