N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide

C16H14N4O3S3 — CID 108781240

IUPACN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NS(=O)(=O)c3cccs3)sc2c1
InChIInChI=1S/C16H14N4O3S3/c1-10-8-14(19-26(21,22)15-4-3-7-24-15)20(18-10)16-17-12-6-5-11(23-2)9-13(12)25-16/h3-9,19H,1-2H3
InChIKeyABQKILOOTVCVSM-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.66
Rot. Bonds5

About N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide

N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide (PubChem CID 108781240) has the molecular formula C16H14N4O3S3 and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide
PubChem CID108781240
Molecular FormulaC16H14N4O3S3
Molecular Weight406.51 g/mol
Exact Mass406.02
IUPAC NameN-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NS(=O)(=O)c3cccs3)sc2c1
InChIInChI=1S/C16H14N4O3S3/c1-10-8-14(19-26(21,22)15-4-3-7-24-15)20(18-10)16-17-12-6-5-11(23-2)9-13(12)25-16/h3-9,19H,1-2H3
InChIKeyABQKILOOTVCVSM-UHFFFAOYSA-N
XLogP3.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide (CID 108781240) is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide is COc1ccc2nc(-n3nc(C)cc3NS(=O)(=O)c3cccs3)sc2c1.
What is the InChIKey of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is ABQKILOOTVCVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S3/c1-10-8-14(19-26(21,22)15-4-3-7-24-15)20(18-10)16-17-12-6-5-11(23-2)9-13(12)25-16/h3-9,19H,1-2H3.
What are the key properties of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide?
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 406.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 108781240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).