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

C20H19N8O6S2+ — CID 54244924

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

(6S)-3-[(2-amino-[1,3]oxazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54244924) has the molecular formula C20H19N8O6S2+ and a molecular weight of 531.56 g/mol. Its IUPAC name is (6S)-3-[(2-amino-[1,3]oxazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-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)-3-[(2-amino-[1,3]oxazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54244924
• Molecular Formula: C20H19N8O6S2+
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.09
• IUPAC Name: (6S)-3-[(2-amino-[1,3]oxazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-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)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4oc(N)nc43)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C20H18N8O6S2/c1-33-26-11(9-7-36-20(22)23-9)15(29)24-12-16(30)28-13(18(31)32)8(6-35-17(12)28)5-27-4-2-3-10-14(27)25-19(21)34-10/h2-4,7,12,17,21H,5-6H2,1H3,(H4,22,23,24,29,31,32)/p+1/t12?,17-/m0/s1
• InChIKey: QSOQXKIULHJHHH-TYJDENFWSA-O
• XLogP: -0.47
• TPSA: 203.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	4
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)-3-[(2-amino-[1,3]oxazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-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)-3-[(2-amino-[1,3]oxazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54244924) is (6S)-3-[(2-amino-[1,3]oxazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-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)-3-[(2-amino-[1,3]oxazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-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)-3-[(2-amino-[1,3]oxazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-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)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4oc(N)nc43)CS[C@@H]12)c1csc(N)n1.

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

The InChIKey is QSOQXKIULHJHHH-TYJDENFWSA-O. The full InChI is InChI=1S/C20H18N8O6S2/c1-33-26-11(9-7-36-20(22)23-9)15(29)24-12-16(30)28-13(18(31)32)8(6-35-17(12)28)5-27-4-2-3-10-14(27)25-19(21)34-10/h2-4,7,12,17,21H,5-6H2,1H3,(H4,22,23,24,29,31,32)/p+1/t12?,17-/m0/s1.

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

(6S)-3-[(2-amino-[1,3]oxazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-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 531.56 g/mol, XLogP of -0.47, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(2-amino-[1,3]oxazolo[4,5-b]pyridin-4-ium-4-yl)methyl]-7-[[2-(2-amino-1,3-thiazol-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 54244924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).