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

C15H16N4O6S — CID 51570568

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

(6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 51570568) has the molecular formula C15H16N4O6S and a molecular weight of 380.38 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 51570568
• Molecular Formula: C15H16N4O6S
• Molecular Weight: 380.38 g/mol
• Exact Mass: 380.08
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpyrazole-3-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)c3ccnn3C)[C@H]2SC1
• InChI: InChI=1S/C15H16N4O6S/c1-7(20)25-5-8-6-26-14-10(13(22)19(14)11(8)15(23)24)17-12(21)9-3-4-16-18(9)2/h3-4,10,14H,5-6H2,1-2H3,(H,17,21)(H,23,24)/t10-,14-/m1/s1
• InChIKey: ZOSLMEHZQDEBDF-QMTHXVAHSA-N
• XLogP: -0.66
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.38
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 51570568) is (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpyrazole-3-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)c3ccnn3C)[C@H]2SC1.

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

The InChIKey is ZOSLMEHZQDEBDF-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H16N4O6S/c1-7(20)25-5-8-6-26-14-10(13(22)19(14)11(8)15(23)24)17-12(21)9-3-4-16-18(9)2/h3-4,10,14H,5-6H2,1-2H3,(H,17,21)(H,23,24)/t10-,14-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 380.38 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 51570568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).