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

C20H19N3O8S — CID 10049940

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

3-(acetyloxymethyl)-7-[(3-ethyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10049940) has the molecular formula C20H19N3O8S and a molecular weight of 461.45 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[(3-ethyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[(3-ethyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10049940
• Molecular Formula: C20H19N3O8S
• Molecular Weight: 461.45 g/mol
• Exact Mass: 461.09
• IUPAC Name: 3-(acetyloxymethyl)-7-[(3-ethyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCn1c(=O)oc2ccc(C(=O)NC3C(=O)N4C(C(=O)O)=C(COC(C)=O)CSC34)cc21
• InChI: InChI=1S/C20H19N3O8S/c1-3-22-12-6-10(4-5-13(12)31-20(22)29)16(25)21-14-17(26)23-15(19(27)28)11(7-30-9(2)24)8-32-18(14)23/h4-6,14,18H,3,7-8H2,1-2H3,(H,21,25)(H,27,28)
• InChIKey: PRVPDZZBTWMXNS-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 148.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.45
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(acetyloxymethyl)-7-[(3-ethyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10049940) is 3-(acetyloxymethyl)-7-[(3-ethyl-2-oxo-1,3-benzoxazole-5-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-[(3-ethyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[(3-ethyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1c(=O)oc2ccc(C(=O)NC3C(=O)N4C(C(=O)O)=C(COC(C)=O)CSC34)cc21.

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

The InChIKey is PRVPDZZBTWMXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O8S/c1-3-22-12-6-10(4-5-13(12)31-20(22)29)16(25)21-14-17(26)23-15(19(27)28)11(7-30-9(2)24)8-32-18(14)23/h4-6,14,18H,3,7-8H2,1-2H3,(H,21,25)(H,27,28).

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

3-(acetyloxymethyl)-7-[(3-ethyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 461.45 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[(3-ethyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10049940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).