benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide

C69H59IN8O5S3 — CID 173330421

About benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide

benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide (PubChem CID 173330421) has the molecular formula C69H59IN8O5S3 and a molecular weight of 1303.39 g/mol. Its IUPAC name is benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
• PubChem CID: 173330421
• Molecular Formula: C69H59IN8O5S3
• Molecular Weight: 1303.39 g/mol
• Exact Mass: 1302.28
• IUPAC Name: benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide
• SMILES: CN1C=C(SC=CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@@H]3SC2)N(C)N1.I
• InChI: InChI=1S/C69H58N8O5S3.HI/c1-75-45-58(76(2)74-75)83-44-43-50-46-84-65-60(64(79)77(65)61(50)66(80)81-62(48-27-11-3-12-28-48)49-29-13-4-14-30-49)71-63(78)59(73-82-69(54-37-21-8-22-38-54,55-39-23-9-24-40-55)56-41-25-10-26-42-56)57-47-85-67(70-57)72-68(51-31-15-5-16-32-51,52-33-17-6-18-34-52)53-35-19-7-20-36-53;/h3-45,47,60,62,65,74H,46H2,1-2H3,(H,70,72)(H,71,78);1H/t60?,65-;/m0./s1
• InChIKey: TZMIZIYRIJDCBI-KVZNXVEESA-N
• XLogP: 13.21
• TPSA: 140.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.39
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?

The IUPAC name of benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide (CID 173330421) is benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide.

What is the SMILES notation for benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?

The canonical SMILES for benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide is CN1C=C(SC=CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)[C@@H]3SC2)N(C)N1.I.

What is the InChIKey of benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?

The InChIKey is TZMIZIYRIJDCBI-KVZNXVEESA-N. The full InChI is InChI=1S/C69H58N8O5S3.HI/c1-75-45-58(76(2)74-75)83-44-43-50-46-84-65-60(64(79)77(65)61(50)66(80)81-62(48-27-11-3-12-28-48)49-29-13-4-14-30-49)71-63(78)59(73-82-69(54-37-21-8-22-38-54,55-39-23-9-24-40-55)56-41-25-10-26-42-56)57-47-85-67(70-57)72-68(51-31-15-5-16-32-51,52-33-17-6-18-34-52)53-35-19-7-20-36-53;/h3-45,47,60,62,65,74H,46H2,1-2H3,(H,70,72)(H,71,78);1H/t60?,65-;/m0./s1.

What are the key properties of benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide?

benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide has a molecular weight of 1303.39 g/mol, XLogP of 13.21, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-3-[2-[(1,3-dimethyl-2H-triazol-4-yl)sulfanyl]ethenyl]-8-oxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydroiodide is sourced from PubChem (CID 173330421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).