2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid

C14H11N3O4S — CID 713337

IUPAC2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid
SMILESCC(=O)c1c(CC(=O)O)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C14H11N3O4S/c1-7(18)12-9(6-11(19)20)16-17(13(12)21)14-15-8-4-2-3-5-10(8)22-14/h2-5,16H,6H2,1H3,(H,19,20)
InChIKeySFTAWANOILMJTF-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.61
Rot. Bonds4

About 2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid

2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid (PubChem CID 713337) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid
PubChem CID713337
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid
SMILESCC(=O)c1c(CC(=O)O)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C14H11N3O4S/c1-7(18)12-9(6-11(19)20)16-17(13(12)21)14-15-8-4-2-3-5-10(8)22-14/h2-5,16H,6H2,1H3,(H,19,20)
InChIKeySFTAWANOILMJTF-UHFFFAOYSA-N
XLogP1.61
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid (CID 713337) is 2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid is CC(=O)c1c(CC(=O)O)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid?
The InChIKey is SFTAWANOILMJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-7(18)12-9(6-11(19)20)16-17(13(12)21)14-15-8-4-2-3-5-10(8)22-14/h2-5,16H,6H2,1H3,(H,19,20).
What are the key properties of 2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid?
2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid has a molecular weight of 317.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid is sourced from PubChem (CID 713337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).