N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide

C24H18N4O3S2 — CID 2096351

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)sc2c1
InChIInChI=1S/C24H18N4O3S2/c1-33(30,31)18-12-13-19-22(14-18)32-24(25-19)26-23(29)21-15-20(16-8-4-2-5-9-16)27-28(21)17-10-6-3-7-11-17/h2-15H,1H3,(H,25,26,29)
InChIKeyNOQIVZFOZVEBMA-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.80
Rot. Bonds5

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide (PubChem CID 2096351) has the molecular formula C24H18N4O3S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
PubChem CID2096351
Molecular FormulaC24H18N4O3S2
Molecular Weight474.57 g/mol
Exact Mass474.08
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)sc2c1
InChIInChI=1S/C24H18N4O3S2/c1-33(30,31)18-12-13-19-22(14-18)32-24(25-19)26-23(29)21-15-20(16-8-4-2-5-9-16)27-28(21)17-10-6-3-7-11-17/h2-15H,1H3,(H,25,26,29)
InChIKeyNOQIVZFOZVEBMA-UHFFFAOYSA-N
XLogP4.80
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide (CID 2096351) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide?
The InChIKey is NOQIVZFOZVEBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S2/c1-33(30,31)18-12-13-19-22(14-18)32-24(25-19)26-23(29)21-15-20(16-8-4-2-5-9-16)27-28(21)17-10-6-3-7-11-17/h2-15H,1H3,(H,25,26,29).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide is sourced from PubChem (CID 2096351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).