benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

C54H46F3IN6O5S3 — CID 160616874

About benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide

benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide (PubChem CID 160616874) has the molecular formula C54H46F3IN6O5S3 and a molecular weight of 1139.10 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
• PubChem CID: 160616874
• Molecular Formula: C54H46F3IN6O5S3
• Molecular Weight: 1139.10 g/mol
• Exact Mass: 1138.17
• IUPAC Name: benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide
• SMILES: CCO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3cc[n+](CC(F)(F)F)cc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.[I-]
• InChI: InChI=1S/C54H45F3N6O5S3.HI/c1-2-67-61-44(43-34-71-52(58-43)60-54(39-22-12-5-13-23-39,40-24-14-6-15-25-40)41-26-16-7-17-27-41)48(64)59-45-49(65)63-46(51(66)68-47(36-18-8-3-9-19-36)37-20-10-4-11-21-37)38(33-70-50(45)63)32-69-42-28-30-62(31-29-42)35-53(55,56)57;/h3-31,34,45,47,50H,2,32-33,35H2,1H3,(H-,58,59,60,64);1H/b61-44+;/t45-,50-;/m1./s1
• InChIKey: RGFAFYXVVPJZFK-GUAOSTHQSA-N
• XLogP: 6.92
• TPSA: 126.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.10
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The IUPAC name of benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide (CID 160616874) is benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The canonical SMILES for benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide is CCO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3cc[n+](CC(F)(F)F)cc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.[I-].

What is the InChIKey of benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

The InChIKey is RGFAFYXVVPJZFK-GUAOSTHQSA-N. The full InChI is InChI=1S/C54H45F3N6O5S3.HI/c1-2-67-61-44(43-34-71-52(58-43)60-54(39-22-12-5-13-23-39,40-24-14-6-15-25-40)41-26-16-7-17-27-41)48(64)59-45-49(65)63-46(51(66)68-47(36-18-8-3-9-19-36)37-20-10-4-11-21-37)38(33-70-50(45)63)32-69-42-28-30-62(31-29-42)35-53(55,56)57;/h3-31,34,45,47,50H,2,32-33,35H2,1H3,(H-,58,59,60,64);1H/b61-44+;/t45-,50-;/m1./s1.

What are the key properties of benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide?

benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide has a molecular weight of 1139.10 g/mol, XLogP of 6.92, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-[[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate iodide is sourced from PubChem (CID 160616874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).