6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid

C18H13F4N5O4S — CID 142434742

About 6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid

6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142434742) has the molecular formula C18H13F4N5O4S and a molecular weight of 471.39 g/mol. Its IUPAC name is 6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 142434742
• Molecular Formula: C18H13F4N5O4S
• Molecular Weight: 471.39 g/mol
• Exact Mass: 471.06
• IUPAC Name: 6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2nccs2)c2nc(N3CC(C(=O)NCC(F)(F)F)C3)c(F)cc2c1=O
• InChI: InChI=1S/C18H13F4N5O4S/c19-11-3-9-12(28)10(16(30)31)6-27(17-23-1-2-32-17)13(9)25-14(11)26-4-8(5-26)15(29)24-7-18(20,21)22/h1-3,6,8H,4-5,7H2,(H,24,29)(H,30,31)
• InChIKey: KONAEBUILIPEMF-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.39
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid (CID 142434742) is 6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(-c2nccs2)c2nc(N3CC(C(=O)NCC(F)(F)F)C3)c(F)cc2c1=O.

What is the InChIKey of 6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is KONAEBUILIPEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O4S/c19-11-3-9-12(28)10(16(30)31)6-27(17-23-1-2-32-17)13(9)25-14(11)26-4-8(5-26)15(29)24-7-18(20,21)22/h1-3,6,8H,4-5,7H2,(H,24,29)(H,30,31).

What are the key properties of 6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?

6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 471.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-7-[3-(2,2,2-trifluoroethylcarbamoyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142434742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).