benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C45H37N5O4S2 — CID 67859902

About benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67859902) has the molecular formula C45H37N5O4S2 and a molecular weight of 775.96 g/mol. Its IUPAC name is benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67859902
• Molecular Formula: C45H37N5O4S2
• Molecular Weight: 775.96 g/mol
• Exact Mass: 775.23
• IUPAC Name: benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3nsc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1
• InChI: InChI=1S/C45H37N5O4S2/c1-2-30-29-55-42-38(41(52)50(42)39(30)43(53)54-40(31-18-8-3-9-19-31)32-20-10-4-11-21-32)47-37(51)28-36-46-44(56-49-36)48-45(33-22-12-5-13-23-33,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h2-27,38,40,42H,1,28-29H2,(H,47,51)(H,46,48,49)/t38?,42-/m1/s1
• InChIKey: PNFANIGLIYYHQO-HZTHSXHVSA-N
• XLogP: 7.66
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.96
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67859902) is benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3nsc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PNFANIGLIYYHQO-HZTHSXHVSA-N. The full InChI is InChI=1S/C45H37N5O4S2/c1-2-30-29-55-42-38(41(52)50(42)39(30)43(53)54-40(31-18-8-3-9-19-31)32-20-10-4-11-21-32)47-37(51)28-36-46-44(56-49-36)48-45(33-22-12-5-13-23-33,34-24-14-6-15-25-34)35-26-16-7-17-27-35/h2-27,38,40,42H,1,28-29H2,(H,47,51)(H,46,48,49)/t38?,42-/m1/s1.

What are the key properties of benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 775.96 g/mol, XLogP of 7.66, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-ethenyl-8-oxo-7-[[2-[5-(tritylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67859902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).