(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C28H25N7O6S2 — CID 88699504

About (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 88699504) has the molecular formula C28H25N7O6S2 and a molecular weight of 619.69 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 88699504
• Molecular Formula: C28H25N7O6S2
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.13
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])C(C[n+]3ccn4cccc(OCc5ccccc5)c43)=CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C28H25N7O6S2/c1-40-32-20(18-15-43-28(29)30-18)23(36)31-21-25(37)35-22(27(38)39)17(14-42-26(21)35)12-34-11-10-33-9-5-8-19(24(33)34)41-13-16-6-3-2-4-7-16/h2-11,14-15,21-22,26H,12-13H2,1H3,(H3-,29,30,31,36,38,39)/b32-20-/t21-,22?,26+/m1/s1
• InChIKey: AKOIAVXDJBVCOK-JIEVHXSVSA-N
• XLogP: 0.30
• TPSA: 167.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	2
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,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 88699504) is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

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

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])C(C[n+]3ccn4cccc(OCc5ccccc5)c43)=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]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is AKOIAVXDJBVCOK-JIEVHXSVSA-N. The full InChI is InChI=1S/C28H25N7O6S2/c1-40-32-20(18-15-43-28(29)30-18)23(36)31-21-25(37)35-22(27(38)39)17(14-42-26(21)35)12-34-11-10-33-9-5-8-19(24(33)34)41-13-16-6-3-2-4-7-16/h2-11,14-15,21-22,26H,12-13H2,1H3,(H3-,29,30,31,36,38,39)/b32-20-/t21-,22?,26+/m1/s1.

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

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 619.69 g/mol, XLogP of 0.30, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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]-8-oxo-3-[(8-phenylmethoxyimidazo[1,2-a]pyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 88699504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).