(6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H18IN5O8S — CID 88733542

About (6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88733542) has the molecular formula C17H18IN5O8S and a molecular weight of 579.33 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88733542
• Molecular Formula: C17H18IN5O8S
• Molecular Weight: 579.33 g/mol
• Exact Mass: 578.99
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CI)CS[C@H]12)c1coc(N)n1)C(=O)O
• InChI: InChI=1S/C17H18IN5O8S/c1-17(2,15(28)29)31-22-8(7-4-30-16(19)20-7)11(24)21-9-12(25)23-10(14(26)27)6(3-18)5-32-13(9)23/h4,9,13H,3,5H2,1-2H3,(H2,19,20)(H,21,24)(H,26,27)(H,28,29)/b22-8-/t9?,13-/m1/s1
• InChIKey: ZICVHKWJMVNINA-WOXHVUALSA-N
• XLogP: 0.01
• TPSA: 197.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.33
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88733542) is (6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CI)CS[C@H]12)c1coc(N)n1)C(=O)O.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZICVHKWJMVNINA-WOXHVUALSA-N. The full InChI is InChI=1S/C17H18IN5O8S/c1-17(2,15(28)29)31-22-8(7-4-30-16(19)20-7)11(24)21-9-12(25)23-10(14(26)27)6(3-18)5-32-13(9)23/h4,9,13H,3,5H2,1-2H3,(H2,19,20)(H,21,24)(H,26,27)(H,28,29)/b22-8-/t9?,13-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 579.33 g/mol, XLogP of 0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-1,3-oxazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88733542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).