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

C15H14N4O7S2 — CID 14182820

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

7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14182820) has the molecular formula C15H14N4O7S2 and a molecular weight of 426.43 g/mol. Its IUPAC name is 7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 14182820
• Molecular Formula: C15H14N4O7S2
• Molecular Weight: 426.43 g/mol
• Exact Mass: 426.03
• IUPAC Name: 7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3cscn3)C2SC1
• InChI: InChI=1S/C15H14N4O7S2/c1-6-3-28-14-10(13(23)19(14)11(6)15(24)25)17-12(22)9(7-4-27-5-16-7)18-26-2-8(20)21/h4-5,10,14H,2-3H2,1H3,(H,17,22)(H,20,21)(H,24,25)/b18-9+
• InChIKey: VAEDZBPIXOZIPB-GIJQJNRQSA-N
• XLogP: -0.29
• TPSA: 158.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.43
LogP ≤ 5	-0.29
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-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14182820) is 7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3cscn3)C2SC1.

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

The InChIKey is VAEDZBPIXOZIPB-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H14N4O7S2/c1-6-3-28-14-10(13(23)19(14)11(6)15(24)25)17-12(22)9(7-4-27-5-16-7)18-26-2-8(20)21/h4-5,10,14H,2-3H2,1H3,(H,17,22)(H,20,21)(H,24,25)/b18-9+.

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

7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 426.43 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14182820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).