4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid

C22H17N5O3S — CID 59255717

IUPAC4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C22H17N5O3S/c1-12(28)24-22-25-17-9-8-16-18(14-3-2-10-23-11-14)26-27(19(16)20(17)31-22)15-6-4-13(5-7-15)21(29)30/h2-7,10-11H,8-9H2,1H3,(H,29,30)(H,24,25,28)
InChIKeyILJOSJWTIIXKDE-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.81
Rot. Bonds4

About 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid (PubChem CID 59255717) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid
PubChem CID59255717
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C22H17N5O3S/c1-12(28)24-22-25-17-9-8-16-18(14-3-2-10-23-11-14)26-27(19(16)20(17)31-22)15-6-4-13(5-7-15)21(29)30/h2-7,10-11H,8-9H2,1H3,(H,29,30)(H,24,25,28)
InChIKeyILJOSJWTIIXKDE-UHFFFAOYSA-N
XLogP3.81
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid?
The IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid (CID 59255717) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid?
The canonical SMILES for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)O)cc1)CC2.
What is the InChIKey of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid?
The InChIKey is ILJOSJWTIIXKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-12(28)24-22-25-17-9-8-16-18(14-3-2-10-23-11-14)26-27(19(16)20(17)31-22)15-6-4-13(5-7-15)21(29)30/h2-7,10-11H,8-9H2,1H3,(H,29,30)(H,24,25,28).
What are the key properties of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid?
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid has a molecular weight of 431.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)benzoic acid is sourced from PubChem (CID 59255717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).