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

C24H27N9O8S2 — CID 131718148

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

(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131718148) has the molecular formula C24H27N9O8S2 and a molecular weight of 633.67 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131718148
• Molecular Formula: C24H27N9O8S2
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.14
• IUPAC Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-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+]3(C)CCN(C(=O)c4cc(=O)c(O)c[nH]4)CC3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C24H27N9O8S2/c1-33(5-3-31(4-6-33)20(37)12-7-13(34)14(35)8-26-12)9-11-10-42-22-16(21(38)32(22)17(11)23(39)40)27-19(36)15(29-41-2)18-28-24(25)43-30-18/h7-8,16,22H,3-6,9-10H2,1-2H3,(H5-,25,26,27,28,29,30,34,35,36,37,39,40)/t16-,22-/m1/s1
• InChIKey: IELLCWBBEISRTN-OPAMFIHVSA-N
• XLogP: -3.13
• TPSA: 236.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	4
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131718148) is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-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 (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-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+]3(C)CCN(C(=O)c4cc(=O)c(O)c[nH]4)CC3)CS[C@H]12)c1nsc(N)n1.

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

The InChIKey is IELLCWBBEISRTN-OPAMFIHVSA-N. The full InChI is InChI=1S/C24H27N9O8S2/c1-33(5-3-31(4-6-33)20(37)12-7-13(34)14(35)8-26-12)9-11-10-42-22-16(21(38)32(22)17(11)23(39)40)27-19(36)15(29-41-2)18-28-24(25)43-30-18/h7-8,16,22H,3-6,9-10H2,1-2H3,(H5-,25,26,27,28,29,30,34,35,36,37,39,40)/t16-,22-/m1/s1.

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

(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 633.67 g/mol, XLogP of -3.13, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131718148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).