(4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H39N3O6S2Si2 — CID 10484019

About (4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10484019) has the molecular formula C27H39N3O6S2Si2 and a molecular weight of 621.93 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 10484019
• Molecular Formula: C27H39N3O6S2Si2
• Molecular Weight: 621.93 g/mol
• Exact Mass: 621.18
• IUPAC Name: (4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CSc3nncs3)[C@H](CO[Si](C)(C)C)[C@@H]3[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N23)cc1
• InChI: InChI=1S/C27H39N3O6S2Si2/c1-17(36-40(6,7)8)22-23-20(14-35-39(3,4)5)21(15-37-27-29-28-16-38-27)24(30(23)25(22)31)26(32)34-13-18-9-11-19(33-2)12-10-18/h9-12,16-17,20,22-23H,13-15H2,1-8H3/t17-,20+,22-,23-/m1/s1
• InChIKey: RPJFCLZAJIJICQ-OMZJQYJESA-N
• XLogP: 5.18
• TPSA: 100.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.93
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10484019) is (4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSc3nncs3)[C@H](CO[Si](C)(C)C)[C@@H]3[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is RPJFCLZAJIJICQ-OMZJQYJESA-N. The full InChI is InChI=1S/C27H39N3O6S2Si2/c1-17(36-40(6,7)8)22-23-20(14-35-39(3,4)5)21(15-37-27-29-28-16-38-27)24(30(23)25(22)31)26(32)34-13-18-9-11-19(33-2)12-10-18/h9-12,16-17,20,22-23H,13-15H2,1-8H3/t17-,20+,22-,23-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 621.93 g/mol, XLogP of 5.18, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (4S,5R,6S)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-6-[(1R)-1-trimethylsilyloxyethyl]-4-(trimethylsilyloxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10484019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).