(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H20N8O5S4 — CID 139879644

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139879644) has the molecular formula C20H20N8O5S4 and a molecular weight of 580.70 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139879644
• Molecular Formula: C20H20N8O5S4
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.04
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4sccn4c3SC)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C20H20N8O5S4/c1-3-33-24-11(14-23-19(21)37-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-36-17(12)28)6-26-7-10-27(4-5-35-10)20(26)34-2/h4-5,7,12,17H,3,6,8H2,1-2H3,(H3-,21,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1
• InChIKey: COJHJDOLQJJNDI-WHJQOFBOSA-N
• XLogP: -0.71
• TPSA: 171.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	2
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 (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139879644) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-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-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4sccn4c3SC)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is COJHJDOLQJJNDI-WHJQOFBOSA-N. The full InChI is InChI=1S/C20H20N8O5S4/c1-3-33-24-11(14-23-19(21)37-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-36-17(12)28)6-26-7-10-27(4-5-35-10)20(26)34-2/h4-5,7,12,17H,3,6,8H2,1-2H3,(H3-,21,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 580.70 g/mol, XLogP of -0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(5-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-6-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139879644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).