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

C20H20N8O6S3 — CID 139879648

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-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-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139879648) has the molecular formula C20H20N8O6S3 and a molecular weight of 564.63 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-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-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139879648
• Molecular Formula: C20H20N8O6S3
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.07
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-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(Cn3c[n+]4ccsc4c3CO)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C20H20N8O6S3/c1-2-34-24-11(14-23-20(21)37-25-14)15(30)22-12-16(31)28-13(19(32)33)9(7-36-18(12)28)5-27-8-26-3-4-35-17(26)10(27)6-29/h3-4,8,12,18,29H,2,5-7H2,1H3,(H3-,21,22,23,25,30,32,33)/b24-11-/t12-,18-/m1/s1
• InChIKey: BRYRAYXBJAZEMS-OUVDLNTOSA-N
• XLogP: -1.94
• TPSA: 192.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	3
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-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-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-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139879648) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-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-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-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-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-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(Cn3c[n+]4ccsc4c3CO)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-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BRYRAYXBJAZEMS-OUVDLNTOSA-N. The full InChI is InChI=1S/C20H20N8O6S3/c1-2-34-24-11(14-23-20(21)37-25-14)15(30)22-12-16(31)28-13(19(32)33)9(7-36-18(12)28)5-27-8-26-3-4-35-17(26)10(27)6-29/h3-4,8,12,18,29H,2,5-7H2,1H3,(H3-,21,22,23,25,30,32,33)/b24-11-/t12-,18-/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-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-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-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 564.63 g/mol, XLogP of -1.94, 9 rotatable bonds, 3 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-[[7-(hydroxymethyl)imidazo[5,1-b][1,3]thiazol-4-ium-6-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139879648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).