(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H16N8O5S2 — CID 139705403

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139705403) has the molecular formula C18H16N8O5S2 and a molecular weight of 488.51 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139705403
• Molecular Formula: C18H16N8O5S2
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.07
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C\C=C\c4cn[nH]n4)CS[C@H]23)cs1
• InChI: InChI=1S/C18H16N8O5S2/c19-18-21-10(7-33-18)11(24-31)14(27)22-12-15(28)26-13(17(29)30)8(6-32-16(12)26)3-1-2-4-9-5-20-25-23-9/h1-5,7,12,16,31H,6H2,(H2,19,21)(H,22,27)(H,29,30)(H,20,23,25)/b3-1-,4-2+,24-11-/t12-,16-/m1/s1
• InChIKey: AGEKESAPHPROFJ-NJINKNJXSA-N
• XLogP: 0.03
• TPSA: 199.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139705403) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C\C=C\c4cn[nH]n4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AGEKESAPHPROFJ-NJINKNJXSA-N. The full InChI is InChI=1S/C18H16N8O5S2/c19-18-21-10(7-33-18)11(24-31)14(27)22-12-15(28)26-13(17(29)30)8(6-32-16(12)26)3-1-2-4-9-5-20-25-23-9/h1-5,7,12,16,31H,6H2,(H2,19,21)(H,22,27)(H,29,30)(H,20,23,25)/b3-1-,4-2+,24-11-/t12-,16-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 488.51 g/mol, XLogP of 0.03, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(1Z,3E)-4-(2H-triazol-4-yl)buta-1,3-dienyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139705403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).