(6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C51H40ClN5O5S — CID 10056462

About (6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10056462) has the molecular formula C51H40ClN5O5S and a molecular weight of 870.43 g/mol. Its IUPAC name is (6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10056462
• Molecular Formula: C51H40ClN5O5S
• Molecular Weight: 870.43 g/mol
• Exact Mass: 869.24
• IUPAC Name: (6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(Cl)CC[C@@H]2[C@H](NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12
• InChI: InChI=1S/C51H40ClN5O5S/c52-40-31-32-42-44(47(59)57(42)45(40)48(60)61)54-46(58)43(56-62-51(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)41-33-63-49(53-41)55-50(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,33,42,44H,31-32H2,(H,53,55)(H,54,58)(H,60,61)/b56-43-/t42-,44+/m1/s1
• InChIKey: AMLQBCCAXXKEND-BVRXYKFYSA-N
• XLogP: 9.28
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.43
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10056462) is (6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(Cl)CC[C@@H]2[C@H](NC(=O)/C(=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12.

What is the InChIKey of (6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AMLQBCCAXXKEND-BVRXYKFYSA-N. The full InChI is InChI=1S/C51H40ClN5O5S/c52-40-31-32-42-44(47(59)57(42)45(40)48(60)61)54-46(58)43(56-62-51(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)41-33-63-49(53-41)55-50(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,33,42,44H,31-32H2,(H,53,55)(H,54,58)(H,60,61)/b56-43-/t42-,44+/m1/s1.

What are the key properties of (6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 870.43 g/mol, XLogP of 9.28, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10056462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).