(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H23N7O5S2 — CID 88600451

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88600451) has the molecular formula C23H23N7O5S2 and a molecular weight of 541.62 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88600451
• Molecular Formula: C23H23N7O5S2
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.12
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cc3c[nH][n+]4c(C)cccc34)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C23H23N7O5S2/c1-3-35-28-16(14-10-37-23(24)26-14)19(31)27-17-20(32)29-18(22(33)34)13(9-36-21(17)29)7-12-8-25-30-11(2)5-4-6-15(12)30/h4-6,8,10,17,21H,3,7,9H2,1-2H3,(H4,24,26,27,31,33,34)/b28-16+/t17-,21-/m1/s1
• InChIKey: CYHAQEGHOZGZAD-GBCDEZCQSA-N
• XLogP: -0.51
• TPSA: 169.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88600451) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cc3c[nH][n+]4c(C)cccc34)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CYHAQEGHOZGZAD-GBCDEZCQSA-N. The full InChI is InChI=1S/C23H23N7O5S2/c1-3-35-28-16(14-10-37-23(24)26-14)19(31)27-17-20(32)29-18(22(33)34)13(9-36-21(17)29)7-12-8-25-30-11(2)5-4-6-15(12)30/h4-6,8,10,17,21H,3,7,9H2,1-2H3,(H4,24,26,27,31,33,34)/b28-16+/t17-,21-/m1/s1.

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

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 541.62 g/mol, XLogP of -0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3-[(7-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88600451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).