4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid

C22H18N6O3S — CID 59255698

IUPAC4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cnccn3)nn1-c1ccc(C(=O)O)cc1C)CC2
InChIInChI=1S/C22H18N6O3S/c1-11-9-13(21(30)31)3-6-17(11)28-19-14(18(27-28)16-10-23-7-8-24-16)4-5-15-20(19)32-22(26-15)25-12(2)29/h3,6-10H,4-5H2,1-2H3,(H,30,31)(H,25,26,29)
InChIKeyJJIQHPXWQNWXNJ-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.52
Rot. Bonds4

About 4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid

4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid (PubChem CID 59255698) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid
PubChem CID59255698
Molecular FormulaC22H18N6O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cnccn3)nn1-c1ccc(C(=O)O)cc1C)CC2
InChIInChI=1S/C22H18N6O3S/c1-11-9-13(21(30)31)3-6-17(11)28-19-14(18(27-28)16-10-23-7-8-24-16)4-5-15-20(19)32-22(26-15)25-12(2)29/h3,6-10H,4-5H2,1-2H3,(H,30,31)(H,25,26,29)
InChIKeyJJIQHPXWQNWXNJ-UHFFFAOYSA-N
XLogP3.52
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic 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 4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid?
The IUPAC name of 4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid (CID 59255698) is 4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid?
The canonical SMILES for 4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cnccn3)nn1-c1ccc(C(=O)O)cc1C)CC2.
What is the InChIKey of 4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid?
The InChIKey is JJIQHPXWQNWXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-11-9-13(21(30)31)3-6-17(11)28-19-14(18(27-28)16-10-23-7-8-24-16)4-5-15-20(19)32-22(26-15)25-12(2)29/h3,6-10H,4-5H2,1-2H3,(H,30,31)(H,25,26,29).
What are the key properties of 4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid?
4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid has a molecular weight of 446.49 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-acetamido-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-methylbenzoic acid is sourced from PubChem (CID 59255698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).