(6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(nitrosomethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N8O7S+ — CID 54264537

About (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(nitrosomethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(nitrosomethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54264537) has the molecular formula C19H19N8O7S+ and a molecular weight of 503.48 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(nitrosomethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(nitrosomethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54264537
• Molecular Formula: C19H19N8O7S+
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.11
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(nitrosomethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc(CN=O)c3)CS[C@@H]12)c1noc(N)n1
• InChI: InChI=1S/C19H18N8O7S/c1-33-24-11(14-23-19(20)34-25-14)15(28)22-12-16(29)27-13(18(30)31)10(8-35-17(12)27)7-26-4-2-3-9(6-26)5-21-32/h2-4,6,12,17H,5,7-8H2,1H3,(H3-,20,22,23,25,28,30,31)/p+1/t12?,17-/m0/s1
• InChIKey: RFVIHYQDALMIJU-TYJDENFWSA-O
• XLogP: -1.00
• TPSA: 206.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(nitrosomethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54264537) is (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(nitrosomethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(nitrosomethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc(CN=O)c3)CS[C@@H]12)c1noc(N)n1.

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

The InChIKey is RFVIHYQDALMIJU-TYJDENFWSA-O. The full InChI is InChI=1S/C19H18N8O7S/c1-33-24-11(14-23-19(20)34-25-14)15(28)22-12-16(29)27-13(18(30)31)10(8-35-17(12)27)7-26-4-2-3-9(6-26)5-21-32/h2-4,6,12,17H,5,7-8H2,1H3,(H3-,20,22,23,25,28,30,31)/p+1/t12?,17-/m0/s1.

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

(6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(nitrosomethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 503.48 g/mol, XLogP of -1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-(nitrosomethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54264537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).