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

C20H27N5O9S2 — CID 173406550

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

1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173406550) has the molecular formula C20H27N5O9S2 and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173406550
• Molecular Formula: C20H27N5O9S2
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.13
• IUPAC Name: 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CCOC(=O)OC(C)OC(=O)C1(COC)CS[C@@H]2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C20H27N5O9S2/c1-5-32-19(29)34-10(2)33-17(28)20(8-30-3)7-25-15(27)13(16(25)36-9-20)23-14(26)12(24-31-4)11-6-35-18(21)22-11/h6,10,13,16H,5,7-9H2,1-4H3,(H2,21,22)(H,23,26)/t10?,13?,16-,20?/m1/s1
• InChIKey: GIQRKWMUTOGXGP-NOZXZAHVSA-N
• XLogP: 0.17
• 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	545.60
LogP ≤ 5	0.17
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 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173406550) is 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

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

The canonical SMILES for 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CCOC(=O)OC(C)OC(=O)C1(COC)CS[C@@H]2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N2C1.

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

The InChIKey is GIQRKWMUTOGXGP-NOZXZAHVSA-N. The full InChI is InChI=1S/C20H27N5O9S2/c1-5-32-19(29)34-10(2)33-17(28)20(8-30-3)7-25-15(27)13(16(25)36-9-20)23-14(26)12(24-31-4)11-6-35-18(21)22-11/h6,10,13,16H,5,7-9H2,1-4H3,(H2,21,22)(H,23,26)/t10?,13?,16-,20?/m1/s1.

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

1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 545.60 g/mol, XLogP of 0.17, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173406550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).