2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide

C10H8FN5O2S2 — CID 66768275

IUPAC2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide
SMILESNc1[nH]ncc1-c1nc2cc(F)c(S(N)(=O)=O)cc2s1
InChIInChI=1S/C10H8FN5O2S2/c11-5-1-6-7(2-8(5)20(13,17)18)19-10(15-6)4-3-14-16-9(4)12/h1-3H,(H3,12,14,16)(H2,13,17,18)
InChIKeyMJSWBRWBMZMVTH-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.06
Rot. Bonds2

About 2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide

2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide (PubChem CID 66768275) has the molecular formula C10H8FN5O2S2 and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide
PubChem CID66768275
Molecular FormulaC10H8FN5O2S2
Molecular Weight313.34 g/mol
Exact Mass313.01
IUPAC Name2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide
SMILESNc1[nH]ncc1-c1nc2cc(F)c(S(N)(=O)=O)cc2s1
InChIInChI=1S/C10H8FN5O2S2/c11-5-1-6-7(2-8(5)20(13,17)18)19-10(15-6)4-3-14-16-9(4)12/h1-3H,(H3,12,14,16)(H2,13,17,18)
InChIKeyMJSWBRWBMZMVTH-UHFFFAOYSA-N
XLogP1.06
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrazole_amino_B(1)', 'substructure': 'N/A'}

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Related Compounds

4-Benzothiazol-2-YL-2H-pyrazol-3-ylamine
CID 16785010
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-5-fluoro-benzothiazole-6-sulfonic acid amide
CID 9949286
US8754233, 4-Benzothiazol-2-yl-1H-pyrazole-3,5-diamine
CID 15651033
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-benzothiazole-6-sulfonic acid (2-methoxyethyl)-amide
CID 66767944
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)benzothiazole-6-sulfonic acid phenethylamide
CID 66767947
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)benzothiazole-6-sulfonic acid benzylamide
CID 66767949
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-benzothiazole-6-sulfonic acid (2-dimethylamino-ethyl)-amide
CID 66767954
US8754233, 2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-5-fluoro-benzothiazole-4-sulfonicacid (2-hydroxy-ethyl)-amide
CID 66767961
4-(5-Fluorobenzothiazol-2-YL)-5-methyl-2H-pyrazol-3-ylamine
CID 66767964
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-benzothiazole-6-sulfonic acid cyclopropylmethylamide
CID 66767989
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-benzothiazole-6-sulfonic acid (pyridin-4-ylmethyl)-amide
CID 66767996
2-(5-Amino-3-methyl-1H-pyrazol-4-YL)-benzothiazole-6-sulfonic acid (2-hydroxyethyl)-amide
CID 66767999

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide (CID 66768275) is 2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide is Nc1[nH]ncc1-c1nc2cc(F)c(S(N)(=O)=O)cc2s1.
What is the InChIKey of 2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide?
The InChIKey is MJSWBRWBMZMVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5O2S2/c11-5-1-6-7(2-8(5)20(13,17)18)19-10(15-6)4-3-14-16-9(4)12/h1-3H,(H3,12,14,16)(H2,13,17,18).
What are the key properties of 2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide?
2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide has a molecular weight of 313.34 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1H-pyrazol-4-yl)-5-fluoro-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 66768275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).