benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid

C28H28N2O6S2 — CID 22821816

About benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid

benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 22821816) has the molecular formula C28H28N2O6S2 and a molecular weight of 552.67 g/mol. Its IUPAC name is benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
• PubChem CID: 22821816
• Molecular Formula: C28H28N2O6S2
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.14
• IUPAC Name: benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
• SMILES: C=C1CS[C@H]2C(N)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C21H20N2O3S.C7H8O3S/c1-13-12-27-20-16(22)19(24)23(20)17(13)21(25)26-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,16-18,20H,1,12,22H2;2-5H,1H3,(H,8,9,10)/t16?,17?,20-;/m0./s1
• InChIKey: RVLMJANBGUQISK-KQAKAMLZSA-N
• XLogP: 3.73
• TPSA: 127.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid?

The IUPAC name of benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid (CID 22821816) is benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid.

What is the SMILES notation for benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid?

The canonical SMILES for benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid is C=C1CS[C@H]2C(N)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid?

The InChIKey is RVLMJANBGUQISK-KQAKAMLZSA-N. The full InChI is InChI=1S/C21H20N2O3S.C7H8O3S/c1-13-12-27-20-16(22)19(24)23(20)17(13)21(25)26-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,16-18,20H,1,12,22H2;2-5H,1H3,(H,8,9,10)/t16?,17?,20-;/m0./s1.

What are the key properties of benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid?

benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 552.67 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 22821816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).