(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H21Cl3N2O5S2 — CID 69444758

About (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 69444758) has the molecular formula C24H21Cl3N2O5S2 and a molecular weight of 587.93 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 69444758
• Molecular Formula: C24H21Cl3N2O5S2
• Molecular Weight: 587.93 g/mol
• Exact Mass: 586.00
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](NC(=O)CSc4ccc(Cl)c(Cl)c4)C(=O)N23)cc1
• InChI: InChI=1S/C24H21Cl3N2O5S2/c1-33-15-4-2-13(3-5-15)10-34-24(32)21-14(9-25)11-36-23-20(22(31)29(21)23)28-19(30)12-35-16-6-7-17(26)18(27)8-16/h2-8,20,23H,9-12H2,1H3,(H,28,30)/t20-,23-/m1/s1
• InChIKey: ZWWWJJCVMNTSPO-NFBKMPQASA-N
• XLogP: 4.73
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.93
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 69444758) is (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](NC(=O)CSc4ccc(Cl)c(Cl)c4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZWWWJJCVMNTSPO-NFBKMPQASA-N. The full InChI is InChI=1S/C24H21Cl3N2O5S2/c1-33-15-4-2-13(3-5-15)10-34-24(32)21-14(9-25)11-36-23-20(22(31)29(21)23)28-19(30)12-35-16-6-7-17(26)18(27)8-16/h2-8,20,23H,9-12H2,1H3,(H,28,30)/t20-,23-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 587.93 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-7-[[2-(3,4-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 69444758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).