3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate

C23H20BrN5O4S — CID 143550868

About 3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate

3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate (PubChem CID 143550868) has the molecular formula C23H20BrN5O4S and a molecular weight of 542.42 g/mol. Its IUPAC name is 3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate.

Molecular Properties

• Compound Name: 3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate
• PubChem CID: 143550868
• Molecular Formula: C23H20BrN5O4S
• Molecular Weight: 542.42 g/mol
• Exact Mass: 541.04
• IUPAC Name: 3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate
• SMILES: CNc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)O)cc1Br)CC2.COC=O
• InChI: InChI=1S/C21H16BrN5O2S.C2H4O2/c1-23-21-25-15-6-5-13-17(12-3-2-8-24-10-12)26-27(18(13)19(15)30-21)16-7-4-11(20(28)29)9-14(16)22;1-4-2-3/h2-4,7-10H,5-6H2,1H3,(H,23,25)(H,28,29);2H,1H3
• InChIKey: HPHWBLNKCUFZBQ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate?

The IUPAC name of 3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate (CID 143550868) is 3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate.

What is the SMILES notation for 3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate?

The canonical SMILES for 3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate is CNc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)O)cc1Br)CC2.COC=O.

What is the InChIKey of 3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate?

The InChIKey is HPHWBLNKCUFZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O2S.C2H4O2/c1-23-21-25-15-6-5-13-17(12-3-2-8-24-10-12)26-27(18(13)19(15)30-21)16-7-4-11(20(28)29)9-14(16)22;1-4-2-3/h2-4,7-10H,5-6H2,1H3,(H,23,25)(H,28,29);2H,1H3.

What are the key properties of 3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate?

3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate has a molecular weight of 542.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-[7-(methylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid;methyl formate is sourced from PubChem (CID 143550868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).