(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H21N9O8S2 — CID 88508944

About (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88508944) has the molecular formula C24H21N9O8S2 and a molecular weight of 627.62 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88508944
• Molecular Formula: C24H21N9O8S2
• Molecular Weight: 627.62 g/mol
• Exact Mass: 627.10
• IUPAC Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(NC(=O)c4cc(=O)c(O)c[nH]4)c3)CS[C@@H]12)c1nsc(N)n1
• InChI: InChI=1S/C24H21N9O8S2/c1-41-30-15(18-29-24(25)43-31-18)20(37)28-16-21(38)33-17(23(39)40)10(9-42-22(16)33)7-32-4-2-3-11(8-32)27-19(36)12-5-13(34)14(35)6-26-12/h2-6,8,16,22H,7,9H2,1H3,(H6-,25,26,27,28,29,30,31,34,35,36,37,39,40)/t16-,22+/m1/s1
• InChIKey: KSQFOVOOSIXIQF-ZHRRBRCNSA-N
• XLogP: -2.49
• TPSA: 249.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.62
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88508944) is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-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,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(NC(=O)c4cc(=O)c(O)c[nH]4)c3)CS[C@@H]12)c1nsc(N)n1.

What is the InChIKey of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KSQFOVOOSIXIQF-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H21N9O8S2/c1-41-30-15(18-29-24(25)43-31-18)20(37)28-16-21(38)33-17(23(39)40)10(9-42-22(16)33)7-32-4-2-3-11(8-32)27-19(36)12-5-13(34)14(35)6-26-12/h2-6,8,16,22H,7,9H2,1H3,(H6-,25,26,27,28,29,30,31,34,35,36,37,39,40)/t16-,22+/m1/s1.

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

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 627.62 g/mol, XLogP of -2.49, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[3-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88508944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).