1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid

C11H7N3O3S — CID 107806439

IUPAC1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc3ncsc3c2)cc1O
InChIInChI=1S/C11H7N3O3S/c15-8-4-14(13-10(8)11(16)17)6-1-2-7-9(3-6)18-5-12-7/h1-5,15H,(H,16,17)
InChIKeyFVGJTOFROFRIFI-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.89
Rot. Bonds2

About 1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid

1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid (PubChem CID 107806439) has the molecular formula C11H7N3O3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid
PubChem CID107806439
Molecular FormulaC11H7N3O3S
Molecular Weight261.26 g/mol
Exact Mass261.02
IUPAC Name1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc3ncsc3c2)cc1O
InChIInChI=1S/C11H7N3O3S/c15-8-4-14(13-10(8)11(16)17)6-1-2-7-9(3-6)18-5-12-7/h1-5,15H,(H,16,17)
InChIKeyFVGJTOFROFRIFI-UHFFFAOYSA-N
XLogP1.89
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid (CID 107806439) is 1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc3ncsc3c2)cc1O.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid?
The InChIKey is FVGJTOFROFRIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3S/c15-8-4-14(13-10(8)11(16)17)6-1-2-7-9(3-6)18-5-12-7/h1-5,15H,(H,16,17).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid?
1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-4-hydroxypyrazole-3-carboxylic acid is sourced from PubChem (CID 107806439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).