(6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H18N4O6S — CID 27521831

About (6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 27521831) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 27521831
• Molecular Formula: C16H18N4O6S
• Molecular Weight: 394.41 g/mol
• Exact Mass: 394.09
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)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)c3cnn(C)c3C)[C@H]2SC1
• InChI: InChI=1S/C16H18N4O6S/c1-7-10(4-17-19(7)3)13(22)18-11-14(23)20-12(16(24)25)9(5-26-8(2)21)6-27-15(11)20/h4,11,15H,5-6H2,1-3H3,(H,18,22)(H,24,25)/t11-,15+/m0/s1
• InChIKey: RCWZRULUUPXSNC-XHDPSFHLSA-N
• XLogP: -0.36
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.41
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 27521831) is (6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)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)c3cnn(C)c3C)[C@H]2SC1.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RCWZRULUUPXSNC-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-7-10(4-17-19(7)3)13(22)18-11-14(23)20-12(16(24)25)9(5-26-8(2)21)6-27-15(11)20/h4,11,15H,5-6H2,1-3H3,(H,18,22)(H,24,25)/t11-,15+/m0/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-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 -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-[(1,5-dimethylpyrazole-4-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 27521831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).