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

C17H19N5O8S2 — CID 88702677

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

1-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88702677) has the molecular formula C17H19N5O8S2 and a molecular weight of 485.50 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88702677
• Molecular Formula: C17H19N5O8S2
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.07
• IUPAC Name: 1-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC(=O)OC(C)OC(=O)C1=CCS[C@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C17H19N5O8S2/c1-3-28-17(26)30-7(2)29-15(25)9-4-5-31-14-11(13(24)22(9)14)20-12(23)10(21-27)8-6-32-16(18)19-8/h4,6-7,11,14,27H,3,5H2,1-2H3,(H2,18,19)(H,20,23)/t7?,11?,14-/m0/s1
• InChIKey: IBLFAUONYOYZFK-YYUZOUMRSA-N
• XLogP: 0.25
• TPSA: 182.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88702677) is 1-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for 1-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)OC(C)OC(=O)C1=CCS[C@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N12.

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

The InChIKey is IBLFAUONYOYZFK-YYUZOUMRSA-N. The full InChI is InChI=1S/C17H19N5O8S2/c1-3-28-17(26)30-7(2)29-15(25)9-4-5-31-14-11(13(24)22(9)14)20-12(23)10(21-27)8-6-32-16(18)19-8/h4,6-7,11,14,27H,3,5H2,1-2H3,(H2,18,19)(H,20,23)/t7?,11?,14-/m0/s1.

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

1-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 485.50 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88702677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).