N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide

C21H16N4O2S3 — CID 42285510

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide
SMILESCc1ccc2nc(NS(=O)(=O)c3cn(-c4ccccc4)nc3-c3cccs3)sc2c1
InChIInChI=1S/C21H16N4O2S3/c1-14-9-10-16-18(12-14)29-21(22-16)24-30(26,27)19-13-25(15-6-3-2-4-7-15)23-20(19)17-8-5-11-28-17/h2-13H,1H3,(H,22,24)
InChIKeyVIIMHJNZFZHWHT-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.32
Rot. Bonds5

About N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide

N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide (PubChem CID 42285510) has the molecular formula C21H16N4O2S3 and a molecular weight of 452.59 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide
PubChem CID42285510
Molecular FormulaC21H16N4O2S3
Molecular Weight452.59 g/mol
Exact Mass452.04
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide
SMILESCc1ccc2nc(NS(=O)(=O)c3cn(-c4ccccc4)nc3-c3cccs3)sc2c1
InChIInChI=1S/C21H16N4O2S3/c1-14-9-10-16-18(12-14)29-21(22-16)24-30(26,27)19-13-25(15-6-3-2-4-7-15)23-20(19)17-8-5-11-28-17/h2-13H,1H3,(H,22,24)
InChIKeyVIIMHJNZFZHWHT-UHFFFAOYSA-N
XLogP5.32
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-diphenylpyrazole-4-sulfonamide
CID 42285151
1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285373
1-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpyrazole-4-sulfonamide
CID 42284864
N-(4-hydroxyphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285475
N-(2,5-difluorophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42352236
N-(1,3-benzothiazol-2-yl)-1-cyclopentyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285372
N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285299
2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-3-sulfonamide
CID 43415015
1-benzyl-N-(2,4-dimethylphenyl)-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285422
(E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 75535278
4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 71362240
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)acetamide
CID 15994155

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide (CID 42285510) is N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide is Cc1ccc2nc(NS(=O)(=O)c3cn(-c4ccccc4)nc3-c3cccs3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide?
The InChIKey is VIIMHJNZFZHWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S3/c1-14-9-10-16-18(12-14)29-21(22-16)24-30(26,27)19-13-25(15-6-3-2-4-7-15)23-20(19)17-8-5-11-28-17/h2-13H,1H3,(H,22,24).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide has a molecular weight of 452.59 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 42285510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).