(E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid

C15H13BrF2N2O2S — CID 135141709

About (E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid

(E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid (PubChem CID 135141709) has the molecular formula C15H13BrF2N2O2S and a molecular weight of 403.25 g/mol. Its IUPAC name is (E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid
• PubChem CID: 135141709
• Molecular Formula: C15H13BrF2N2O2S
• Molecular Weight: 403.25 g/mol
• Exact Mass: 401.98
• IUPAC Name: (E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid
• SMILES: NC1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(/C=C/C(=O)O)S1
• InChI: InChI=1S/C15H13BrF2N2O2S/c16-8-1-2-10(18)9(5-8)15(7-17)11-6-14(11,4-3-12(21)22)23-13(19)20-15/h1-5,11H,6-7H2,(H2,19,20)(H,21,22)/b4-3+/t11-,14+,15-/m1/s1
• InChIKey: AWRQNZGJSRQCIQ-BZTDXJTPSA-N
• XLogP: 3.21
• TPSA: 75.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.25
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid (CID 135141709) is (E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid is NC1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(/C=C/C(=O)O)S1.

What is the InChIKey of (E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid?

The InChIKey is AWRQNZGJSRQCIQ-BZTDXJTPSA-N. The full InChI is InChI=1S/C15H13BrF2N2O2S/c16-8-1-2-10(18)9(5-8)15(7-17)11-6-14(11,4-3-12(21)22)23-13(19)20-15/h1-5,11H,6-7H2,(H2,19,20)(H,21,22)/b4-3+/t11-,14+,15-/m1/s1.

What are the key properties of (E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid?

(E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid has a molecular weight of 403.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid is sourced from PubChem (CID 135141709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).