(6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H22ClN3O5S — CID 154451772

About (6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154451772) has the molecular formula C28H22ClN3O5S and a molecular weight of 548.02 g/mol. Its IUPAC name is (6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154451772
• Molecular Formula: C28H22ClN3O5S
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.10
• IUPAC Name: (6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(C=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)NC1S[C@@H]2CC(=O)N2C(C(=O)O)=C1Cl
• InChI: InChI=1S/C28H22ClN3O5S/c29-24-25(27(35)36)32-22(34)16-23(32)38-26(24)31-21(33)17-30-37-28(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,23,26H,16H2,(H,31,33)(H,35,36)/t23-,26?/m1/s1
• InChIKey: CEBWYCYRNCLGNW-GEPVFLLWSA-N
• XLogP: 4.26
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154451772) is (6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(C=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)NC1S[C@@H]2CC(=O)N2C(C(=O)O)=C1Cl.

What is the InChIKey of (6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CEBWYCYRNCLGNW-GEPVFLLWSA-N. The full InChI is InChI=1S/C28H22ClN3O5S/c29-24-25(27(35)36)32-22(34)16-23(32)38-26(24)31-21(33)17-30-37-28(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,23,26H,16H2,(H,31,33)(H,35,36)/t23-,26?/m1/s1.

What are the key properties of (6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 548.02 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154451772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).