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

C21H22F3N5O8S2 — CID 88681919

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

2-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88681919) has the molecular formula C21H22F3N5O8S2 and a molecular weight of 593.56 g/mol. Its IUPAC name is 2-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88681919
• Molecular Formula: C21H22F3N5O8S2
• Molecular Weight: 593.56 g/mol
• Exact Mass: 593.09
• IUPAC Name: 2-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCOC(=O)OCCOC(=O)C1=C(C=CC(F)(F)F)CS[C@H]2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C21H22F3N5O8S2/c1-3-35-20(33)37-7-6-36-18(32)14-10(4-5-21(22,23)24)8-38-17-13(16(31)29(14)17)27-15(30)12(28-34-2)11-9-39-19(25)26-11/h4-5,9,13,17H,3,6-8H2,1-2H3,(H2,25,26)(H,27,30)/t13?,17-/m0/s1
• InChIKey: CMIWEGOMQRTRSM-RUINGEJQSA-N
• XLogP: 1.56
• TPSA: 171.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88681919) is 2-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for 2-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCOC(=O)OCCOC(=O)C1=C(C=CC(F)(F)F)CS[C@H]2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N12.

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

The InChIKey is CMIWEGOMQRTRSM-RUINGEJQSA-N. The full InChI is InChI=1S/C21H22F3N5O8S2/c1-3-35-20(33)37-7-6-36-18(32)14-10(4-5-21(22,23)24)8-38-17-13(16(31)29(14)17)27-15(30)12(28-34-2)11-9-39-19(25)26-11/h4-5,9,13,17H,3,6-8H2,1-2H3,(H2,25,26)(H,27,30)/t13?,17-/m0/s1.

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

2-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 593.56 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(3,3,3-trifluoroprop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88681919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).