(4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C46H43ClN6O8S2 — CID 142663722

About (4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 142663722) has the molecular formula C46H43ClN6O8S2 and a molecular weight of 907.47 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 142663722
• Molecular Formula: C46H43ClN6O8S2
• Molecular Weight: 907.47 g/mol
• Exact Mass: 906.23
• IUPAC Name: (4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(/C=C/CCl)CSC3C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4nsc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1
• InChI: InChI=1S/C46H43ClN6O8S2/c1-45(2,3)60-44(57)50-43-49-38(52-63-43)35(51-61-46(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33)39(54)48-36-40(55)53-37(30(15-14-26-47)28-62-41(36)53)42(56)59-27-29-22-24-34(58-4)25-23-29/h5-25,36,41H,26-28H2,1-4H3,(H,48,54)(H,49,50,52,57)/b15-14+,51-35?
• InChIKey: OMUNKWRTBJCXBZ-CQKBGQBBSA-N
• XLogP: 7.80
• TPSA: 170.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.47
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 142663722) is (4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(/C=C/CCl)CSC3C(NC(=O)C(=NOC(c4ccccc4)(c4ccccc4)c4ccccc4)c4nsc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OMUNKWRTBJCXBZ-CQKBGQBBSA-N. The full InChI is InChI=1S/C46H43ClN6O8S2/c1-45(2,3)60-44(57)50-43-49-38(52-63-43)35(51-61-46(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33)39(54)48-36-40(55)53-37(30(15-14-26-47)28-62-41(36)53)42(56)59-27-29-22-24-34(58-4)25-23-29/h5-25,36,41H,26-28H2,1-4H3,(H,48,54)(H,49,50,52,57)/b15-14+,51-35?.

What are the key properties of (4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 907.47 g/mol, XLogP of 7.80, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-[(E)-3-chloroprop-1-enyl]-7-[[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 142663722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).