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

C19H14FN5O4S — CID 142434794

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

6-fluoro-4-oxo-7-[3-(prop-2-ynylcarbamoyl)azetidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142434794) has the molecular formula C19H14FN5O4S and a molecular weight of 427.42 g/mol. Its IUPAC name is 6-fluoro-4-oxo-7-[3-(prop-2-ynylcarbamoyl)azetidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-4-oxo-7-[3-(prop-2-ynylcarbamoyl)azetidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 142434794
• Molecular Formula: C19H14FN5O4S
• Molecular Weight: 427.42 g/mol
• Exact Mass: 427.08
• IUPAC Name: 6-fluoro-4-oxo-7-[3-(prop-2-ynylcarbamoyl)azetidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: C#CCNC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C1
• InChI: InChI=1S/C19H14FN5O4S/c1-2-3-21-17(27)10-7-24(8-10)16-13(20)6-11-14(26)12(18(28)29)9-25(15(11)23-16)19-22-4-5-30-19/h1,4-6,9-10H,3,7-8H2,(H,21,27)(H,28,29)
• InChIKey: VHPAXSLACPTLAE-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-4-oxo-7-[3-(prop-2-ynylcarbamoyl)azetidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (CID 142434794) is 6-fluoro-4-oxo-7-[3-(prop-2-ynylcarbamoyl)azetidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 6-fluoro-4-oxo-7-[3-(prop-2-ynylcarbamoyl)azetidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is C#CCNC(=O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C1.

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

The InChIKey is VHPAXSLACPTLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O4S/c1-2-3-21-17(27)10-7-24(8-10)16-13(20)6-11-14(26)12(18(28)29)9-25(15(11)23-16)19-22-4-5-30-19/h1,4-6,9-10H,3,7-8H2,(H,21,27)(H,28,29).

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

6-fluoro-4-oxo-7-[3-(prop-2-ynylcarbamoyl)azetidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 427.42 g/mol, XLogP of 0.87, 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-7-[3-(prop-2-ynylcarbamoyl)azetidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142434794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).