3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H16N8O6S2 — CID 173326247

About 3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173326247) has the molecular formula C15H16N8O6S2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173326247
• Molecular Formula: C15H16N8O6S2
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.06
• IUPAC Name: 3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C(=NN)C(N)=O)SCC12)c1csc(N)n1
• InChI: InChI=1S/C15H16N8O6S2/c1-29-22-6(4-2-31-15(17)19-4)12(25)20-7-5-3-30-10(8(21-18)11(16)24)9(14(27)28)23(5)13(7)26/h2,5,7H,3,18H2,1H3,(H2,16,24)(H2,17,19)(H,20,25)(H,27,28)
• InChIKey: BWTBABIFRGYSPM-UHFFFAOYSA-N
• XLogP: -2.39
• TPSA: 228.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173326247) is 3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C(=NN)C(N)=O)SCC12)c1csc(N)n1.

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

The InChIKey is BWTBABIFRGYSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8O6S2/c1-29-22-6(4-2-31-15(17)19-4)12(25)20-7-5-3-30-10(8(21-18)11(16)24)9(14(27)28)23(5)13(7)26/h2,5,7H,3,18H2,1H3,(H2,16,24)(H2,17,19)(H,20,25)(H,27,28).

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

3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 468.48 g/mol, XLogP of -2.39, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-2-oxoethanehydrazonoyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173326247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).