(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]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

C25H29N9O8S2 — CID 131718150

About (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]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-ethoxyiminoacetyl]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 131718150) has the molecular formula C25H29N9O8S2 and a molecular weight of 647.70 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]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-ethoxyiminoacetyl]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: 131718150
• Molecular Formula: C25H29N9O8S2
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.16
• IUPAC Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]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: CCON=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/C25H29N9O8S2/c1-3-42-30-16(19-29-25(26)44-31-19)20(37)28-17-22(39)33-18(24(40)41)12(11-43-23(17)33)10-34(2)6-4-32(5-7-34)21(38)13-8-14(35)15(36)9-27-13/h8-9,17,23H,3-7,10-11H2,1-2H3,(H5-,26,27,28,29,30,31,35,36,37,38,40,41)/t17-,23-/m1/s1
• InChIKey: ZOFCCYBVQYPOKI-UZUQRXQVSA-N
• XLogP: -2.74
• TPSA: 236.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	-2.74
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-ethoxyiminoacetyl]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-ethoxyiminoacetyl]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 131718150) is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]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-ethoxyiminoacetyl]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-ethoxyiminoacetyl]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 CCON=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-ethoxyiminoacetyl]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 ZOFCCYBVQYPOKI-UZUQRXQVSA-N. The full InChI is InChI=1S/C25H29N9O8S2/c1-3-42-30-16(19-29-25(26)44-31-19)20(37)28-17-22(39)33-18(24(40)41)12(11-43-23(17)33)10-34(2)6-4-32(5-7-34)21(38)13-8-14(35)15(36)9-27-13/h8-9,17,23H,3-7,10-11H2,1-2H3,(H5-,26,27,28,29,30,31,35,36,37,38,40,41)/t17-,23-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]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-ethoxyiminoacetyl]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 647.70 g/mol, XLogP of -2.74, 9 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-ethoxyiminoacetyl]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 131718150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).