[(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H25N5O9S2 — CID 124635258

About [(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 124635258) has the molecular formula C20H25N5O9S2 and a molecular weight of 543.58 g/mol. Its IUPAC name is [(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 124635258
• Molecular Formula: C20H25N5O9S2
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.11
• IUPAC Name: [(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC(=O)O[C@H](C)OC(=O)C1=C(COC)CS[C@@H]2[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C20H25N5O9S2/c1-5-32-20(29)34-9(2)33-18(28)14-10(6-30-3)7-35-17-13(16(27)25(14)17)23-15(26)12(24-31-4)11-8-36-19(21)22-11/h8-9,13,17H,5-7H2,1-4H3,(H2,21,22)(H,23,26)/b24-12-/t9-,13-,17-/m1/s1
• InChIKey: FXDWRZAFIUUKKP-VFDHRJGPSA-N
• XLogP: 0.44
• TPSA: 180.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 124635258) is [(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)O[C@H](C)OC(=O)C1=C(COC)CS[C@@H]2[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)C(=O)N12.

What is the InChIKey of [(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FXDWRZAFIUUKKP-VFDHRJGPSA-N. The full InChI is InChI=1S/C20H25N5O9S2/c1-5-32-20(29)34-9(2)33-18(28)14-10(6-30-3)7-35-17-13(16(27)25(14)17)23-15(26)12(24-31-4)11-8-36-19(21)22-11/h8-9,13,17H,5-7H2,1-4H3,(H2,21,22)(H,23,26)/b24-12-/t9-,13-,17-/m1/s1.

What are the key properties of [(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 543.58 g/mol, XLogP of 0.44, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 124635258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).