methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate

C13H11N3O3S — CID 748054

IUPACmethyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIInChI=1S/C13H11N3O3S/c1-19-12(18)7-8-6-11(17)16(15-8)13-14-9-4-2-3-5-10(9)20-13/h2-6,15H,7H2,1H3
InChIKeyXGKLCYVTQPDOEK-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.49
Rot. Bonds3

About methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 748054) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID748054
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Namemethyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIInChI=1S/C13H11N3O3S/c1-19-12(18)7-8-6-11(17)16(15-8)13-14-9-4-2-3-5-10(9)20-13/h2-6,15H,7H2,1H3
InChIKeyXGKLCYVTQPDOEK-UHFFFAOYSA-N
XLogP1.49
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 748054) is methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1.
What is the InChIKey of methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is XGKLCYVTQPDOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-19-12(18)7-8-6-11(17)16(15-8)13-14-9-4-2-3-5-10(9)20-13/h2-6,15H,7H2,1H3.
What are the key properties of methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 289.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 748054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).