3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H18N4O6S — CID 4552934

About 3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 4552934) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 4552934
• Molecular Formula: C16H18N4O6S
• Molecular Weight: 394.41 g/mol
• Exact Mass: 394.09
• IUPAC Name: 3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCn1nccc1C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12
• InChI: InChI=1S/C16H18N4O6S/c1-3-19-10(4-5-17-19)13(22)18-11-14(23)20-12(16(24)25)9(6-26-8(2)21)7-27-15(11)20/h4-5,11,15H,3,6-7H2,1-2H3,(H,18,22)(H,24,25)
• InChIKey: VIIXULHATXWUAS-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.41
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 4552934) is 3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1nccc1C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12.

What is the InChIKey of 3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VIIXULHATXWUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-3-19-10(4-5-17-19)13(22)18-11-14(23)20-12(16(24)25)9(6-26-8(2)21)7-27-15(11)20/h4-5,11,15H,3,6-7H2,1-2H3,(H,18,22)(H,24,25).

What are the key properties of 3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 394.41 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[(2-ethylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 4552934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).