(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid

C27H26N9O10S2+ — CID 88508473

About (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid (PubChem CID 88508473) has the molecular formula C27H26N9O10S2+ and a molecular weight of 700.69 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid
• PubChem CID: 88508473
• Molecular Formula: C27H26N9O10S2+
• Molecular Weight: 700.69 g/mol
• Exact Mass: 700.12
• IUPAC Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid
• SMILES: CC(C)(ON=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)C(=O)O
• InChI: InChI=1S/C27H25N9O10S2/c1-27(2,25(44)45)46-33-16(19-32-26(28)48-34-19)21(40)31-17-22(41)36-18(24(42)43)11(10-47-23(17)36)8-35-5-3-4-12(9-35)30-20(39)13-6-14(37)15(38)7-29-13/h3-7,9,17,23H,8,10H2,1-2H3,(H7-,28,29,30,31,32,33,34,37,38,39,40,42,43,44,45)/p+1/t17-,23+/m1/s1
• InChIKey: HWSHGLCWWLCCGT-HXOBKFHXSA-O
• XLogP: -0.92
• TPSA: 283.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.69
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	7
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-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid (CID 88508473) is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid is CC(C)(ON=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)C(=O)O.

What is the InChIKey of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid?

The InChIKey is HWSHGLCWWLCCGT-HXOBKFHXSA-O. The full InChI is InChI=1S/C27H25N9O10S2/c1-27(2,25(44)45)46-33-16(19-32-26(28)48-34-19)21(40)31-17-22(41)36-18(24(42)43)11(10-47-23(17)36)8-35-5-3-4-12(9-35)30-20(39)13-6-14(37)15(38)7-29-13/h3-7,9,17,23H,8,10H2,1-2H3,(H7-,28,29,30,31,32,33,34,37,38,39,40,42,43,44,45)/p+1/t17-,23+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid?

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid has a molecular weight of 700.69 g/mol, XLogP of -0.92, 11 rotatable bonds, 7 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-(2-carboxypropan-2-yloxyimino)acetyl]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-carboxylic acid is sourced from PubChem (CID 88508473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).