benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C33H29ClN2O9S — CID 59142436

About benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 59142436) has the molecular formula C33H29ClN2O9S and a molecular weight of 665.12 g/mol. Its IUPAC name is benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 59142436
• Molecular Formula: C33H29ClN2O9S
• Molecular Weight: 665.12 g/mol
• Exact Mass: 664.13
• IUPAC Name: benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: C=CCOC(=O)c1ccnc(/C=C2/C(=O)N3[C@@H](C(=O)OC(c4ccccc4)c4ccccc4)C(C)(OOC(=C)Cl)CS(=O)(=O)[C@H]23)c1
• InChI: InChI=1S/C33H29ClN2O9S/c1-4-17-42-31(38)24-15-16-35-25(18-24)19-26-29(37)36-28(33(3,45-44-21(2)34)20-46(40,41)30(26)36)32(39)43-27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h4-16,18-19,27-28,30H,1-2,17,20H2,3H3/b26-19-/t28-,30+,33?/m0/s1
• InChIKey: TVEYCVOWYYAMSQ-YIIDOPLASA-N
• XLogP: 4.52
• TPSA: 138.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.12
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 59142436) is benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=CCOC(=O)c1ccnc(/C=C2/C(=O)N3[C@@H](C(=O)OC(c4ccccc4)c4ccccc4)C(C)(OOC(=C)Cl)CS(=O)(=O)[C@H]23)c1.

What is the InChIKey of benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is TVEYCVOWYYAMSQ-YIIDOPLASA-N. The full InChI is InChI=1S/C33H29ClN2O9S/c1-4-17-42-31(38)24-15-16-35-25(18-24)19-26-29(37)36-28(33(3,45-44-21(2)34)20-46(40,41)30(26)36)32(39)43-27(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h4-16,18-19,27-28,30H,1-2,17,20H2,3H3/b26-19-/t28-,30+,33?/m0/s1.

What are the key properties of benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 665.12 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R,6R,7Z)-3-(1-chloroethenylperoxy)-3-methyl-5,5,8-trioxo-7-[(4-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-5λ6-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 59142436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).