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

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

(6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54504442) has the molecular formula C16H17N5O8S and a molecular weight of 439.41 g/mol. Its IUPAC name is (6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	54504442
Molecular Formula	C16H17N5O8S
Molecular Weight	439.41 g/mol
Exact Mass	439.08
IUPAC Name	(6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1coc(N)n1
InChI	InChI=1S/C16H17N5O8S/c1-6(22)28-3-7-5-30-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-4-29-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/t10-,14+/m1/s1
InChIKey	YERZEXSIOFMQQR-YGRLFVJLSA-N
XLogP	-1.09
TPSA	186.65 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.41
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54504442) is (6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1coc(N)n1.

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

The InChIKey is YERZEXSIOFMQQR-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H17N5O8S/c1-6(22)28-3-7-5-30-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-4-29-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/t10-,14+/m1/s1.

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

(6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 439.41 g/mol, XLogP of -1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54504442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).