4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid

C23H19N5O4S — CID 89282044

IUPAC4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)O)c(CO)c1)CC2
InChIInChI=1S/C23H19N5O4S/c1-12(30)25-23-26-18-7-6-17-19(13-3-2-8-24-10-13)27-28(20(17)21(18)33-23)15-4-5-16(22(31)32)14(9-15)11-29/h2-5,8-10,29H,6-7,11H2,1H3,(H,31,32)(H,25,26,30)
InChIKeyKGHDNGKBPBOHTJ-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.31
Rot. Bonds5

About 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid (PubChem CID 89282044) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid
PubChem CID89282044
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)O)c(CO)c1)CC2
InChIInChI=1S/C23H19N5O4S/c1-12(30)25-23-26-18-7-6-17-19(13-3-2-8-24-10-13)27-28(20(17)21(18)33-23)15-4-5-16(22(31)32)14(9-15)11-29/h2-5,8-10,29H,6-7,11H2,1H3,(H,31,32)(H,25,26,30)
InChIKeyKGHDNGKBPBOHTJ-UHFFFAOYSA-N
XLogP3.31
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic 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-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid?
The IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid (CID 89282044) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)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)-2-(hydroxymethyl)benzoic acid?
The canonical SMILES for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)O)c(CO)c1)CC2.
What is the InChIKey of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid?
The InChIKey is KGHDNGKBPBOHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-12(30)25-23-26-18-7-6-17-19(13-3-2-8-24-10-13)27-28(20(17)21(18)33-23)15-4-5-16(22(31)32)14(9-15)11-29/h2-5,8-10,29H,6-7,11H2,1H3,(H,31,32)(H,25,26,30).
What are the key properties of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid?
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-2-(hydroxymethyl)benzoic acid has a molecular weight of 461.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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)-2-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 89282044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).