(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H30N8O7S2 — CID 88666367

About (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88666367) has the molecular formula C25H30N8O7S2 and a molecular weight of 618.70 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88666367
• Molecular Formula: C25H30N8O7S2
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.17
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(CNC(=O)OC(C)(C)C)cc3)CS[C@@H]12)c1nsc(N)n1
• InChI: InChI=1S/C25H30N8O7S2/c1-5-39-30-15(18-29-23(26)42-31-18)19(34)28-16-20(35)33-17(22(36)37)14(12-41-21(16)33)11-32-8-6-13(7-9-32)10-27-24(38)40-25(2,3)4/h6-9,16,21H,5,10-12H2,1-4H3,(H4-,26,27,28,29,31,34,36,37,38)/t16?,21-/m0/s1
• InChIKey: LEGYSPUFTWKTPK-MRNPHLECSA-N
• XLogP: -0.72
• TPSA: 205.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	3
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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88666367) is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(CNC(=O)OC(C)(C)C)cc3)CS[C@@H]12)c1nsc(N)n1.

What is the InChIKey of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LEGYSPUFTWKTPK-MRNPHLECSA-N. The full InChI is InChI=1S/C25H30N8O7S2/c1-5-39-30-15(18-29-23(26)42-31-18)19(34)28-16-20(35)33-17(22(36)37)14(12-41-21(16)33)11-32-8-6-13(7-9-32)10-27-24(38)40-25(2,3)4/h6-9,16,21H,5,10-12H2,1-4H3,(H4-,26,27,28,29,31,34,36,37,38)/t16?,21-/m0/s1.

What are the key properties of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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 618.70 g/mol, XLogP of -0.72, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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 88666367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).