(6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H18F2N4O6S — CID 51599772

About (6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 51599772) has the molecular formula C17H18F2N4O6S and a molecular weight of 444.42 g/mol. Its IUPAC name is (6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 51599772
• Molecular Formula: C17H18F2N4O6S
• Molecular Weight: 444.42 g/mol
• Exact Mass: 444.09
• IUPAC Name: (6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)F)cc3C)[C@@H]2SC1
• InChI: InChI=1S/C17H18F2N4O6S/c1-7-3-10(14(18)19)21-22(7)4-11(25)20-12-15(26)23-13(17(27)28)9(5-29-8(2)24)6-30-16(12)23/h3,12,14,16H,4-6H2,1-2H3,(H,20,25)(H,27,28)/t12-,16-/m0/s1
• InChIKey: WEDRVWSOQKXMFE-LRDDRELGSA-N
• XLogP: 0.43
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.42
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 51599772) is (6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C(F)F)cc3C)[C@@H]2SC1.

What is the InChIKey of (6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WEDRVWSOQKXMFE-LRDDRELGSA-N. The full InChI is InChI=1S/C17H18F2N4O6S/c1-7-3-10(14(18)19)21-22(7)4-11(25)20-12-15(26)23-13(17(27)28)9(5-29-8(2)24)6-30-16(12)23/h3,12,14,16H,4-6H2,1-2H3,(H,20,25)(H,27,28)/t12-,16-/m0/s1.

What are the key properties of (6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 444.42 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-3-(acetyloxymethyl)-7-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 51599772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).