7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C23H20FN3O5S — CID 86574571

About 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 86574571) has the molecular formula C23H20FN3O5S and a molecular weight of 469.49 g/mol. Its IUPAC name is 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• PubChem CID: 86574571
• Molecular Formula: C23H20FN3O5S
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.11
• IUPAC Name: 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1c2n(c3cc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c(F)cc3c1=O)CS2
• InChI: InChI=1S/C23H20FN3O5S/c24-15-8-14-16(27-11-33-22(27)20(21(14)28)23(29)30)9-17(15)26-5-3-25(4-6-26)10-13-1-2-18-19(7-13)32-12-31-18/h1-2,7-9H,3-6,10-12H2,(H,29,30)
• InChIKey: TXMCMLGYDGRTFL-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The IUPAC name of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 86574571) is 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is O=C(O)c1c2n(c3cc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c(F)cc3c1=O)CS2.

What is the InChIKey of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

The InChIKey is TXMCMLGYDGRTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O5S/c24-15-8-14-16(27-11-33-22(27)20(21(14)28)23(29)30)9-17(15)26-5-3-25(4-6-26)10-13-1-2-18-19(7-13)32-12-31-18/h1-2,7-9H,3-6,10-12H2,(H,29,30).

What are the key properties of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?

7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 469.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 86574571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).