(4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C64H62F2N7O12S2+ — CID 139713850

About (4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139713850) has the molecular formula C64H62F2N7O12S2+ and a molecular weight of 1223.37 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139713850
• Molecular Formula: C64H62F2N7O12S2+
• Molecular Weight: 1223.37 g/mol
• Exact Mass: 1222.39
• IUPAC Name: (4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COCCOCOc1c(F)cc(CON=C(C(=O)NC2C(=O)N3C(C(=O)OCc4ccc(OC)cc4)=C(C=CC[n+]4ccn5ccccc54)CSC23)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c(F)c1OCOCCOC
• InChI: InChI=1S/C64H61F2N7O12S2/c1-77-32-34-80-41-83-57-50(65)36-45(53(66)58(57)84-42-81-35-33-78-2)38-85-70-54(51-40-87-63(67-51)69-64(46-17-7-4-8-18-46,47-19-9-5-10-20-47)48-21-11-6-12-22-48)59(74)68-55-60(75)73-56(62(76)82-37-43-24-26-49(79-3)27-25-43)44(39-86-61(55)73)16-15-29-72-31-30-71-28-14-13-23-52(71)72/h4-28,30-31,36,40,55,61H,29,32-35,37-39,41-42H2,1-3H3,(H-,67,68,69,74)/p+1
• InChIKey: OITXZEKFILIVNI-UHFFFAOYSA-O
• XLogP: 8.95
• TPSA: 195.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.37
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139713850) is (4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCCOCOc1c(F)cc(CON=C(C(=O)NC2C(=O)N3C(C(=O)OCc4ccc(OC)cc4)=C(C=CC[n+]4ccn5ccccc54)CSC23)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c(F)c1OCOCCOC.

What is the InChIKey of (4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OITXZEKFILIVNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H61F2N7O12S2/c1-77-32-34-80-41-83-57-50(65)36-45(53(66)58(57)84-42-81-35-33-78-2)38-85-70-54(51-40-87-63(67-51)69-64(46-17-7-4-8-18-46,47-19-9-5-10-20-47)48-21-11-6-12-22-48)59(74)68-55-60(75)73-56(62(76)82-37-43-24-26-49(79-3)27-25-43)44(39-86-61(55)73)16-15-29-72-31-30-71-28-14-13-23-52(71)72/h4-28,30-31,36,40,55,61H,29,32-35,37-39,41-42H2,1-3H3,(H-,67,68,69,74)/p+1.

What are the key properties of (4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1223.37 g/mol, XLogP of 8.95, 30 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 7-[[2-[[2,5-difluoro-3,4-bis(2-methoxyethoxymethoxy)phenyl]methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(3-imidazo[1,2-a]pyridin-1-ium-1-ylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139713850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).