7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid

C27H24N6O3S — CID 90682817

About 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid

7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 90682817) has the molecular formula C27H24N6O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 90682817
• Molecular Formula: C27H24N6O3S
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.16
• IUPAC Name: 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: O=C(O)c1cn(CCc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O
• InChI: InChI=1S/C27H24N6O3S/c34-24-19-8-9-23(31-13-15-32(16-14-31)27-29-21-6-1-2-7-22(21)37-27)30-25(19)33(17-20(24)26(35)36)12-10-18-5-3-4-11-28-18/h1-9,11,17H,10,12-16H2,(H,35,36)
• InChIKey: BGZUJWLMMMDOKK-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid (CID 90682817) is 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(CCc2ccccn2)c2nc(N3CCN(c4nc5ccccc5s4)CC3)ccc2c1=O.

What is the InChIKey of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is BGZUJWLMMMDOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3S/c34-24-19-8-9-23(31-13-15-32(16-14-31)27-29-21-6-1-2-7-22(21)37-27)30-25(19)33(17-20(24)26(35)36)12-10-18-5-3-4-11-28-18/h1-9,11,17H,10,12-16H2,(H,35,36).

What are the key properties of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid?

7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 512.60 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-(2-pyridin-2-ylethyl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 90682817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).