7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H16FN5O5S2 — CID 13108142

About 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 13108142) has the molecular formula C19H16FN5O5S2 and a molecular weight of 477.50 g/mol. Its IUPAC name is 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 13108142
• Molecular Formula: C19H16FN5O5S2
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.06
• IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N\OCc2ccc(F)cc2)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1
• InChI: InChI=1S/C19H16FN5O5S2/c20-10-3-1-9(2-4-10)7-30-24-13(11-8-32-19(21)22-11)15(26)23-14-16(27)25-12(18(28)29)5-6-31-17(14)25/h1-5,8,14,17H,6-7H2,(H2,21,22)(H,23,26)(H,28,29)/b24-13+
• InChIKey: KZRNNFNGDUWVES-ZMOGYAJESA-N
• XLogP: 1.15
• TPSA: 147.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 13108142) is 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N\OCc2ccc(F)cc2)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1.

What is the InChIKey of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KZRNNFNGDUWVES-ZMOGYAJESA-N. The full InChI is InChI=1S/C19H16FN5O5S2/c20-10-3-1-9(2-4-10)7-30-24-13(11-8-32-19(21)22-11)15(26)23-14-16(27)25-12(18(28)29)5-6-31-17(14)25/h1-5,8,14,17H,6-7H2,(H2,21,22)(H,23,26)(H,28,29)/b24-13+.

What are the key properties of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 477.50 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 13108142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).