(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H24N6O6S2 — CID 88514723

About (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88514723) has the molecular formula C20H24N6O6S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88514723
• Molecular Formula: C20H24N6O6S2
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.12
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(O)(CC3)C4)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C20H24N6O6S2/c1-32-24-12(11-8-34-19(21)22-11)15(27)23-13-16(28)25-14(18(29)30)10(7-33-17(13)25)6-26-4-2-20(31,9-26)3-5-26/h8,13,17,31H,2-7,9H2,1H3,(H3-,21,22,23,27,29,30)/b24-12-/t13-,17+,20?,26?/m1/s1
• InChIKey: FVLSMRWCRUBFIT-KUOJMVRFSA-N
• XLogP: -2.16
• TPSA: 170.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	-2.16
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88514723) is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(O)(CC3)C4)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FVLSMRWCRUBFIT-KUOJMVRFSA-N. The full InChI is InChI=1S/C20H24N6O6S2/c1-32-24-12(11-8-34-19(21)22-11)15(27)23-13-16(28)25-14(18(29)30)10(7-33-17(13)25)6-26-4-2-20(31,9-26)3-5-26/h8,13,17,31H,2-7,9H2,1H3,(H3-,21,22,23,27,29,30)/b24-12-/t13-,17+,20?,26?/m1/s1.

What are the key properties of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 508.58 g/mol, XLogP of -2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-hydroxy-1-azoniabicyclo[2.2.1]heptan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88514723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).