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

C15H14N4O8S2 — CID 14182784

About 7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-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-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14182784) has the molecular formula C15H14N4O8S2 and a molecular weight of 442.43 g/mol. Its IUPAC name is 7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-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-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 14182784
• Molecular Formula: C15H14N4O8S2
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.03
• IUPAC Name: 7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/OCC(=O)O)c3cscn3)C2SC1
• InChI: InChI=1S/C15H14N4O8S2/c1-26-7-4-29-14-10(13(23)19(14)11(7)15(24)25)17-12(22)9(6-3-28-5-16-6)18-27-2-8(20)21/h3,5,10,14H,2,4H2,1H3,(H,17,22)(H,20,21)(H,24,25)/b18-9+
• InChIKey: JVUBOYQFPDYCFH-GIJQJNRQSA-N
• XLogP: -0.71
• TPSA: 167.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	-0.71
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 7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-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-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14182784) is 7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-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-methoxy-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-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1=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-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JVUBOYQFPDYCFH-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H14N4O8S2/c1-26-7-4-29-14-10(13(23)19(14)11(7)15(24)25)17-12(22)9(6-3-28-5-16-6)18-27-2-8(20)21/h3,5,10,14H,2,4H2,1H3,(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-methoxy-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-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 442.43 g/mol, XLogP of -0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14182784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).