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

C16H17ClN4O6S — CID 40966735

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

(6R,7R)-3-(acetyloxymethyl)-7-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 40966735) has the molecular formula C16H17ClN4O6S and a molecular weight of 428.85 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(4-chloro-1,3-dimethylpyrazole-5-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-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 40966735
• Molecular Formula: C16H17ClN4O6S
• Molecular Weight: 428.85 g/mol
• Exact Mass: 428.06
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[(4-chloro-1,3-dimethylpyrazole-5-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)c3c(Cl)c(C)nn3C)[C@H]2SC1
• InChI: InChI=1S/C16H17ClN4O6S/c1-6-9(17)12(20(3)19-6)13(23)18-10-14(24)21-11(16(25)26)8(4-27-7(2)22)5-28-15(10)21/h10,15H,4-5H2,1-3H3,(H,18,23)(H,25,26)/t10-,15-/m1/s1
• InChIKey: LJSRYNMAEYOESR-MEBBXXQBSA-N
• XLogP: 0.30
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.85
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(4-chloro-1,3-dimethylpyrazole-5-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-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 40966735) is (6R,7R)-3-(acetyloxymethyl)-7-[(4-chloro-1,3-dimethylpyrazole-5-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-[(4-chloro-1,3-dimethylpyrazole-5-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-[(4-chloro-1,3-dimethylpyrazole-5-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)c3c(Cl)c(C)nn3C)[C@H]2SC1.

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

The InChIKey is LJSRYNMAEYOESR-MEBBXXQBSA-N. The full InChI is InChI=1S/C16H17ClN4O6S/c1-6-9(17)12(20(3)19-6)13(23)18-10-14(24)21-11(16(25)26)8(4-27-7(2)22)5-28-15(10)21/h10,15H,4-5H2,1-3H3,(H,18,23)(H,25,26)/t10-,15-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 428.85 g/mol, XLogP of 0.30, 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-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 40966735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).