7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H26N8O7S2 — CID 22398956

About 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22398956) has the molecular formula C22H26N8O7S2 and a molecular weight of 578.63 g/mol. Its IUPAC name is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22398956
• Molecular Formula: C22H26N8O7S2
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.14
• IUPAC Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+](C)(C)CCc3cc(=O)c(O)c[nH]3)CSC12)c1nsc(N)n1
• InChI: InChI=1S/C22H26N8O7S2/c1-30(2,5-4-11-6-12(31)13(32)7-24-11)8-10-9-38-20-15(19(34)29(20)16(10)21(35)36)25-18(33)14(27-37-3)17-26-22(23)39-28-17/h6-7,15,20H,4-5,8-9H2,1-3H3,(H5-,23,24,25,26,27,28,31,32,33,35,36)
• InChIKey: HACUPDXBXKMHHQ-UHFFFAOYSA-N
• XLogP: -2.41
• TPSA: 216.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22398956) is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+](C)(C)CCc3cc(=O)c(O)c[nH]3)CSC12)c1nsc(N)n1.

What is the InChIKey of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HACUPDXBXKMHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O7S2/c1-30(2,5-4-11-6-12(31)13(32)7-24-11)8-10-9-38-20-15(19(34)29(20)16(10)21(35)36)25-18(33)14(27-37-3)17-26-22(23)39-28-17/h6-7,15,20H,4-5,8-9H2,1-3H3,(H5-,23,24,25,26,27,28,31,32,33,35,36).

What are the key properties of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 578.63 g/mol, XLogP of -2.41, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22398956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).