7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

C19H16FN5O6S — CID 142434790

About 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142434790) has the molecular formula C19H16FN5O6S and a molecular weight of 461.43 g/mol. Its IUPAC name is 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 142434790
• Molecular Formula: C19H16FN5O6S
• Molecular Weight: 461.43 g/mol
• Exact Mass: 461.08
• IUPAC Name: 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCOC(=O)CC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ncns2)C1
• InChI: InChI=1S/C19H16FN5O6S/c1-2-31-14(27)4-13(26)9-5-24(6-9)17-12(20)3-10-15(28)11(18(29)30)7-25(16(10)23-17)19-21-8-22-32-19/h3,7-9H,2,4-6H2,1H3,(H,29,30)
• InChIKey: RRINBCAFCIQBIO-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 144.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.43
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (CID 142434790) is 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is CCOC(=O)CC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ncns2)C1.

What is the InChIKey of 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is RRINBCAFCIQBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O6S/c1-2-31-14(27)4-13(26)9-5-24(6-9)17-12(20)3-10-15(28)11(18(29)30)7-25(16(10)23-17)19-21-8-22-32-19/h3,7-9H,2,4-6H2,1H3,(H,29,30).

What are the key properties of 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 461.43 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142434790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).