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

C12H8N3O3S- — CID 6925830

IUPAC2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESO=C([O-])Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIInChI=1S/C12H9N3O3S/c16-10-5-7(6-11(17)18)14-15(10)12-13-8-3-1-2-4-9(8)19-12/h1-5,14H,6H2,(H,17,18)/p-1
InChIKeyVWCCPDYRGOYSRL-UHFFFAOYSA-M
MW274.28 g/mol
LogP0.07
Rot. Bonds3

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

2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 6925830) has the molecular formula C12H8N3O3S- and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID6925830
Molecular FormulaC12H8N3O3S-
Molecular Weight274.28 g/mol
Exact Mass274.03
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESO=C([O-])Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIInChI=1S/C12H9N3O3S/c16-10-5-7(6-11(17)18)14-15(10)12-13-8-3-1-2-4-9(8)19-12/h1-5,14H,6H2,(H,17,18)/p-1
InChIKeyVWCCPDYRGOYSRL-UHFFFAOYSA-M
XLogP0.07
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-yl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrazol-3-one
CID 17121587
2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one
CID 66022565
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955
2-(1,3-benzothiazol-2-yl)-6-propyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 7556509
1-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1,2,4-triazolidine-3,5-dione
CID 10451143
methyl 2-[4-[(E)-N-acetamido-C-ethylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135899432
potassium 6-(1,3-benzothiazol-2-yl)-5-oxohexanoate
CID 58580432
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644485
2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
CID 5092860
2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one
CID 52916659
2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 52916658
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135747457

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 6925830) is 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate is O=C([O-])Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is VWCCPDYRGOYSRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9N3O3S/c16-10-5-7(6-11(17)18)14-15(10)12-13-8-3-1-2-4-9(8)19-12/h1-5,14H,6H2,(H,17,18)/p-1.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate?
2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 274.28 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 6925830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).