(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H13F3N6O5S2 — CID 54095036

About (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54095036) has the molecular formula C18H13F3N6O5S2 and a molecular weight of 514.47 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54095036
• Molecular Formula: C18H13F3N6O5S2
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.03
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOc2cccc(C(F)(F)F)c2)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@@H]23)ns1
• InChI: InChI=1S/C18H13F3N6O5S2/c19-18(20,21)7-2-1-3-8(6-7)32-25-10(12-24-17(22)34-26-12)13(28)23-11-14(29)27-9(16(30)31)4-5-33-15(11)27/h1-4,6,11,15H,5H2,(H,23,28)(H,30,31)(H2,22,24,26)/t11?,15-/m0/s1
• InChIKey: MWNOZDQFSUOTCA-MHTVFEQDSA-N
• XLogP: 1.29
• TPSA: 160.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54095036) is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOc2cccc(C(F)(F)F)c2)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@@H]23)ns1.

What is the InChIKey of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MWNOZDQFSUOTCA-MHTVFEQDSA-N. The full InChI is InChI=1S/C18H13F3N6O5S2/c19-18(20,21)7-2-1-3-8(6-7)32-25-10(12-24-17(22)34-26-12)13(28)23-11-14(29)27-9(16(30)31)4-5-33-15(11)27/h1-4,6,11,15H,5H2,(H,23,28)(H,30,31)(H2,22,24,26)/t11?,15-/m0/s1.

What are the key properties of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 514.47 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[3-(trifluoromethyl)phenoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54095036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).