7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid

C14H14F3N5O8S3 — CID 160817489

About 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid (PubChem CID 160817489) has the molecular formula C14H14F3N5O8S3 and a molecular weight of 533.49 g/mol. Its IUPAC name is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid
• PubChem CID: 160817489
• Molecular Formula: C14H14F3N5O8S3
• Molecular Weight: 533.49 g/mol
• Exact Mass: 533.00
• IUPAC Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CSCC12)c1csc(N)n1.O=S(=O)(O)C(F)(F)F
• InChI: InChI=1S/C13H13N5O5S2.CHF3O3S/c1-23-17-8(5-2-25-13(14)15-5)10(19)16-9-6-3-24-4-7(12(21)22)18(6)11(9)20;2-1(3,4)8(5,6)7/h2,4,6,9H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);(H,5,6,7)
• InChIKey: SFCBJZBOVIBRNG-UHFFFAOYSA-N
• XLogP: -0.16
• TPSA: 201.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid?

The IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid (CID 160817489) is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid.

What is the SMILES notation for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid?

The canonical SMILES for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CSCC12)c1csc(N)n1.O=S(=O)(O)C(F)(F)F.

What is the InChIKey of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid?

The InChIKey is SFCBJZBOVIBRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5S2.CHF3O3S/c1-23-17-8(5-2-25-13(14)15-5)10(19)16-9-6-3-24-4-7(12(21)22)18(6)11(9)20;2-1(3,4)8(5,6)7/h2,4,6,9H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);(H,5,6,7).

What are the key properties of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid?

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid has a molecular weight of 533.49 g/mol, XLogP of -0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 160817489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).