2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide

C13H13F3N5O3S2- — CID 162101523

IUPAC2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)O)cc2s1.[NH-]CC(F)(F)F
InChIInChI=1S/C11H10N4O3S2.C2H3F3N/c1-5-9(10(12)15-14-5)11-13-7-3-2-6(20(16,17)18)4-8(7)19-11;3-2(4,5)1-6/h2-4H,1H3,(H3,12,14,15)(H,16,17,18);6H,1H2/q;-1
InChIKeyZEYIVVJQEKRGKA-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.42
Rot. Bonds2

About 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide

2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide (PubChem CID 162101523) has the molecular formula C13H13F3N5O3S2- and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide.

Molecular Properties

Compound Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide
PubChem CID162101523
Molecular FormulaC13H13F3N5O3S2-
Molecular Weight408.41 g/mol
Exact Mass408.04
IUPAC Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)O)cc2s1.[NH-]CC(F)(F)F
InChIInChI=1S/C11H10N4O3S2.C2H3F3N/c1-5-9(10(12)15-14-5)11-13-7-3-2-6(20(16,17)18)4-8(7)19-11;3-2(4,5)1-6/h2-4H,1H3,(H3,12,14,15)(H,16,17,18);6H,1H2/q;-1
InChIKeyZEYIVVJQEKRGKA-UHFFFAOYSA-N
XLogP3.42
TPSA145.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate
CID 91103831
carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate
CID 91074111
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide
CID 66768183
N-[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]acetamide;1H-pyrazol-5-amine
CID 158842023
[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate
CID 66768513
4-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-amine
CID 66767985
azane;2-ethyl-1,3-benzothiazole-6-sulfonic acid
CID 174889953
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
CID 66203444
5-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1H-pyrazol-3-amine
CID 66768027
6-methylsulfonyl-1,3-benzothiazol-2-amine;hydrochloride
CID 53433226
2-amino-1,3-benzothiazole-6-sulfonyl fluoride
CID 130156167

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide?
The IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide (CID 162101523) is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide.
What is the SMILES notation for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide?
The canonical SMILES for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide is Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)O)cc2s1.[NH-]CC(F)(F)F.
What is the InChIKey of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide?
The InChIKey is ZEYIVVJQEKRGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S2.C2H3F3N/c1-5-9(10(12)15-14-5)11-13-7-3-2-6(20(16,17)18)4-8(7)19-11;3-2(4,5)1-6/h2-4H,1H3,(H3,12,14,15)(H,16,17,18);6H,1H2/q;-1.
What are the key properties of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide?
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide has a molecular weight of 408.41 g/mol, XLogP of 3.42, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide is sourced from PubChem (CID 162101523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).