benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate

C56H49N5O8S3 — CID 131715889

About benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate

benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate (PubChem CID 131715889) has the molecular formula C56H49N5O8S3 and a molecular weight of 1016.24 g/mol. Its IUPAC name is benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate.

Molecular Properties

• Compound Name: benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate
• PubChem CID: 131715889
• Molecular Formula: C56H49N5O8S3
• Molecular Weight: 1016.24 g/mol
• Exact Mass: 1015.27
• IUPAC Name: benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate
• SMILES: COc1ccc(COC(=S)C2=C(CCO)CS[C@@H]3[C@H](NC(=O)/C(=N/OCC(=O)OC(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
• InChI: InChI=1S/C56H49N5O8S3/c1-66-44-29-27-37(28-30-44)33-67-54(70)49-40(31-32-62)35-71-53-48(52(65)61(49)53)58-51(64)47(60-68-34-46(63)69-50(38-17-7-2-8-18-38)39-19-9-3-10-20-39)45-36-72-55(57-45)59-56(41-21-11-4-12-22-41,42-23-13-5-14-24-42)43-25-15-6-16-26-43/h2-30,36,48,50,53,62H,31-35H2,1H3,(H,57,59)(H,58,64)/b60-47+/t48-,53-/m1/s1
• InChIKey: HTHHWQOZZYUDDM-FKEWACAUSA-N
• XLogP: 9.19
• TPSA: 160.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.24
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate?

The IUPAC name of benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate (CID 131715889) is benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate.

What is the SMILES notation for benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate?

The canonical SMILES for benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate is COc1ccc(COC(=S)C2=C(CCO)CS[C@@H]3[C@H](NC(=O)/C(=N/OCC(=O)OC(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.

What is the InChIKey of benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate?

The InChIKey is HTHHWQOZZYUDDM-FKEWACAUSA-N. The full InChI is InChI=1S/C56H49N5O8S3/c1-66-44-29-27-37(28-30-44)33-67-54(70)49-40(31-32-62)35-71-53-48(52(65)61(49)53)58-51(64)47(60-68-34-46(63)69-50(38-17-7-2-8-18-38)39-19-9-3-10-20-39)45-36-72-55(57-45)59-56(41-21-11-4-12-22-41,42-23-13-5-14-24-42)43-25-15-6-16-26-43/h2-30,36,48,50,53,62H,31-35H2,1H3,(H,57,59)(H,58,64)/b60-47+/t48-,53-/m1/s1.

What are the key properties of benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate?

benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate has a molecular weight of 1016.24 g/mol, XLogP of 9.19, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 2-[(E)-[2-[[(6R,7R)-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)methoxycarbothioyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]ethylidene]amino]oxyacetate is sourced from PubChem (CID 131715889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).