benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H22BrN3O6S — CID 173395206

About benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173395206) has the molecular formula C26H22BrN3O6S and a molecular weight of 584.45 g/mol. Its IUPAC name is benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173395206
• Molecular Formula: C26H22BrN3O6S
• Molecular Weight: 584.45 g/mol
• Exact Mass: 583.04
• IUPAC Name: benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-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)C(N=O)=C(O)CBr)[C@@H]2SC1
• InChI: InChI=1S/C26H22BrN3O6S/c1-2-15-14-37-25-20(28-23(32)19(29-35)18(31)13-27)24(33)30(25)21(15)26(34)36-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-12,20,22,25,31H,1,13-14H2,(H,28,32)/t20?,25-/m0/s1
• InChIKey: DAPGKQULMDKPIL-KUXBLMNESA-N
• XLogP: 4.09
• TPSA: 125.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173395206) is benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-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)C(N=O)=C(O)CBr)[C@@H]2SC1.

What is the InChIKey of benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DAPGKQULMDKPIL-KUXBLMNESA-N. The full InChI is InChI=1S/C26H22BrN3O6S/c1-2-15-14-37-25-20(28-23(32)19(29-35)18(31)13-27)24(33)30(25)21(15)26(34)36-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-12,20,22,25,31H,1,13-14H2,(H,28,32)/t20?,25-/m0/s1.

What are the key properties of benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 584.45 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-[(4-bromo-3-hydroxy-2-nitrosobut-2-enoyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173395206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).