(2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H18F3N5O8S2 — CID 139637907

About (2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139637907) has the molecular formula C20H18F3N5O8S2 and a molecular weight of 577.52 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139637907
• Molecular Formula: C20H18F3N5O8S2
• Molecular Weight: 577.52 g/mol
• Exact Mass: 577.05
• IUPAC Name: (2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=C(C(=O)OCC)C1=C(C(=O)OC(=O)C(F)(F)F)N2C(=O)C(NC(=O)/C(=N/OC)c3csc(N)n3)C2CS1
• InChI: InChI=1S/C20H18F3N5O8S2/c1-4-35-16(31)7(2)13-12(17(32)36-18(33)20(21,22)23)28-9(6-37-13)11(15(28)30)26-14(29)10(27-34-3)8-5-38-19(24)25-8/h5,9,11H,2,4,6H2,1,3H3,(H2,24,25)(H,26,29)/b27-10+
• InChIKey: ZFAWALSALADMQF-YPXUMCKCSA-N
• XLogP: 0.48
• TPSA: 179.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139637907) is (2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=C(C(=O)OCC)C1=C(C(=O)OC(=O)C(F)(F)F)N2C(=O)C(NC(=O)/C(=N/OC)c3csc(N)n3)C2CS1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZFAWALSALADMQF-YPXUMCKCSA-N. The full InChI is InChI=1S/C20H18F3N5O8S2/c1-4-35-16(31)7(2)13-12(17(32)36-18(33)20(21,22)23)28-9(6-37-13)11(15(28)30)26-14(29)10(27-34-3)8-5-38-19(24)25-8/h5,9,11H,2,4,6H2,1,3H3,(H2,24,25)(H,26,29)/b27-10+.

What are the key properties of (2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 577.52 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(3-ethoxy-3-oxoprop-1-en-2-yl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139637907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).