(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C47H41FN6O8S2 — CID 10629557

About (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10629557) has the molecular formula C47H41FN6O8S2 and a molecular weight of 901.01 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]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-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10629557
• Molecular Formula: C47H41FN6O8S2
• Molecular Weight: 901.01 g/mol
• Exact Mass: 900.24
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(/C=C/c3cc(OCCF)no3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C47H41FN6O8S2/c1-58-35-21-18-30(19-22-35)27-61-45(57)41-31(20-23-36-26-38(52-62-36)60-25-24-48)28-63-44-40(43(56)54(41)44)50-42(55)39(53-59-2)37-29-64-46(49-37)51-47(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-23,26,29,40,44H,24-25,27-28H2,1-2H3,(H,49,51)(H,50,55)/b23-20+,53-39-/t40-,44-/m1/s1
• InChIKey: LNMTUSQIIROCDX-KTGISTBLSA-N
• XLogP: 7.35
• TPSA: 166.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.01
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R,7R)-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]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-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10629557) is (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]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-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]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-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(/C=C/c3cc(OCCF)no3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LNMTUSQIIROCDX-KTGISTBLSA-N. The full InChI is InChI=1S/C47H41FN6O8S2/c1-58-35-21-18-30(19-22-35)27-61-45(57)41-31(20-23-36-26-38(52-62-36)60-25-24-48)28-63-44-40(43(56)54(41)44)50-42(55)39(53-59-2)37-29-64-46(49-37)51-47(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-23,26,29,40,44H,24-25,27-28H2,1-2H3,(H,49,51)(H,50,55)/b23-20+,53-39-/t40-,44-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 901.01 g/mol, XLogP of 7.35, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10629557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).