(6S)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-hydroxyquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H20N6O7S — CID 88734530

About (6S)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-hydroxyquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-hydroxyquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88734530) has the molecular formula C23H20N6O7S and a molecular weight of 524.52 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-hydroxyquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-hydroxyquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88734530
• Molecular Formula: C23H20N6O7S
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.11
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-hydroxyquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4cc(O)ccc43)CS[C@@H]12)c1coc(N)n1
• InChI: InChI=1S/C23H20N6O7S/c1-35-27-16(14-9-36-23(24)25-14)19(31)26-17-20(32)29-18(22(33)34)12(10-37-21(17)29)8-28-6-2-3-11-7-13(30)4-5-15(11)28/h2-7,9,17,21H,8,10H2,1H3,(H4-,24,25,26,30,31,33,34)/t17?,21-/m0/s1
• InChIKey: OHDDZXDEURZFFL-LFABVHOISA-N
• XLogP: -1.14
• TPSA: 187.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	-1.14
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-hydroxyquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88734530) is (6S)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-hydroxyquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-hydroxyquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4cc(O)ccc43)CS[C@@H]12)c1coc(N)n1.

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

The InChIKey is OHDDZXDEURZFFL-LFABVHOISA-N. The full InChI is InChI=1S/C23H20N6O7S/c1-35-27-16(14-9-36-23(24)25-14)19(31)26-17-20(32)29-18(22(33)34)12(10-37-21(17)29)8-28-6-2-3-11-7-13(30)4-5-15(11)28/h2-7,9,17,21H,8,10H2,1H3,(H4-,24,25,26,30,31,33,34)/t17?,21-/m0/s1.

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

(6S)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-hydroxyquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 524.52 g/mol, XLogP of -1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(6-hydroxyquinolin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88734530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).