(4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H21ClN2O6S — CID 23255727

About (4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23255727) has the molecular formula C24H21ClN2O6S and a molecular weight of 500.96 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 23255727
• Molecular Formula: C24H21ClN2O6S
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.08
• IUPAC Name: (4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COc1ccc(COC(=O)[C@@H]2N3C(=O)[C@@H](N4C(=O)c5ccccc5C4=O)[C@H]3S[C@]2(C)CCl)cc1
• InChI: InChI=1S/C24H21ClN2O6S/c1-24(12-25)18(23(31)33-11-13-7-9-14(32-2)10-8-13)27-21(30)17(22(27)34-24)26-19(28)15-5-3-4-6-16(15)20(26)29/h3-10,17-18,22H,11-12H2,1-2H3/t17-,18+,22-,24-/m1/s1
• InChIKey: MNBOJFSPODBTSI-NCNNEKRASA-N
• XLogP: 2.68
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23255727) is (4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COc1ccc(COC(=O)[C@@H]2N3C(=O)[C@@H](N4C(=O)c5ccccc5C4=O)[C@H]3S[C@]2(C)CCl)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is MNBOJFSPODBTSI-NCNNEKRASA-N. The full InChI is InChI=1S/C24H21ClN2O6S/c1-24(12-25)18(23(31)33-11-13-7-9-14(32-2)10-8-13)27-21(30)17(22(27)34-24)26-19(28)15-5-3-4-6-16(15)20(26)29/h3-10,17-18,22H,11-12H2,1-2H3/t17-,18+,22-,24-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 500.96 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23255727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).