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

C20H19N5O6S — CID 142434729

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

7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142434729) has the molecular formula C20H19N5O6S and a molecular weight of 457.47 g/mol. Its IUPAC name is 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-5-methyl-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]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 142434729
• Molecular Formula: C20H19N5O6S
• Molecular Weight: 457.47 g/mol
• Exact Mass: 457.11
• IUPAC Name: 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCOC(=O)CC(=O)C1CN(c2cc(C)c3c(=O)c(C(=O)O)cn(-c4ncns4)c3n2)C1
• InChI: InChI=1S/C20H19N5O6S/c1-3-31-15(27)5-13(26)11-6-24(7-11)14-4-10(2)16-17(28)12(19(29)30)8-25(18(16)23-14)20-21-9-22-32-20/h4,8-9,11H,3,5-7H2,1-2H3,(H,29,30)
• InChIKey: MNYOQASMFZWFNO-UHFFFAOYSA-N
• XLogP: 1.20
• 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	457.47
LogP ≤ 5	1.20
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]-5-methyl-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]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (CID 142434729) is 7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-5-methyl-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]-5-methyl-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]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is CCOC(=O)CC(=O)C1CN(c2cc(C)c3c(=O)c(C(=O)O)cn(-c4ncns4)c3n2)C1.

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

The InChIKey is MNYOQASMFZWFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6S/c1-3-31-15(27)5-13(26)11-6-24(7-11)14-4-10(2)16-17(28)12(19(29)30)8-25(18(16)23-14)20-21-9-22-32-20/h4,8-9,11H,3,5-7H2,1-2H3,(H,29,30).

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

7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 457.47 g/mol, XLogP of 1.20, 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]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142434729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).