sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H17ClF3N4NaO6S — CID 90482990

About sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90482990) has the molecular formula C18H17ClF3N4NaO6S and a molecular weight of 532.86 g/mol. Its IUPAC name is sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 90482990
• Molecular Formula: C18H17ClF3N4NaO6S
• Molecular Weight: 532.86 g/mol
• Exact Mass: 532.04
• IUPAC Name: sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(C)n3nc(C(F)(F)F)c(Cl)c3C)C2SC1.[Na+]
• InChI: InChI=1S/C18H18ClF3N4O6S.Na/c1-6-10(19)13(18(20,21)22)24-26(6)7(2)14(28)23-11-15(29)25-12(17(30)31)9(4-32-8(3)27)5-33-16(11)25;/h7,11,16H,4-5H2,1-3H3,(H,23,28)(H,30,31);/q;+1/p-1
• InChIKey: WENMZZNXCAHILG-UHFFFAOYSA-M
• XLogP: -2.60
• TPSA: 133.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.86
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90482990) is sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(C)n3nc(C(F)(F)F)c(Cl)c3C)C2SC1.[Na+].

What is the InChIKey of sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WENMZZNXCAHILG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18ClF3N4O6S.Na/c1-6-10(19)13(18(20,21)22)24-26(6)7(2)14(28)23-11-15(29)25-12(17(30)31)9(4-32-8(3)27)5-33-16(11)25;/h7,11,16H,4-5H2,1-3H3,(H,23,28)(H,30,31);/q;+1/p-1.

What are the key properties of sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 532.86 g/mol, XLogP of -2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-(acetyloxymethyl)-7-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90482990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).