(4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C59H48ClN5O8S3 — CID 131718054

About (4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131718054) has the molecular formula C59H48ClN5O8S3 and a molecular weight of 1086.71 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131718054
• Molecular Formula: C59H48ClN5O8S3
• Molecular Weight: 1086.71 g/mol
• Exact Mass: 1085.24
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](NC(=O)/C(=N/OC(C(=O)OC(c4ccccc4)c4ccccc4)c4ccsc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
• InChI: InChI=1S/C59H48ClN5O8S3/c1-70-46-29-27-38(28-30-46)34-71-56(68)50-42(33-60)36-75-55-49(54(67)65(50)55)62-53(66)48(64-73-52(41-31-32-74-35-41)57(69)72-51(39-17-7-2-8-18-39)40-19-9-3-10-20-40)47-37-76-58(61-47)63-59(43-21-11-4-12-22-43,44-23-13-5-14-24-44)45-25-15-6-16-26-45/h2-32,35,37,49,51-52,55H,33-34,36H2,1H3,(H,61,63)(H,62,66)/b64-48+/t49-,52?,55-/m1/s1
• InChIKey: BXHOYAJISDDQAD-HHCMSRQXSA-N
• XLogP: 11.05
• TPSA: 157.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.71
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131718054) is (4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-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)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](NC(=O)/C(=N/OC(C(=O)OC(c4ccccc4)c4ccccc4)c4ccsc4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BXHOYAJISDDQAD-HHCMSRQXSA-N. The full InChI is InChI=1S/C59H48ClN5O8S3/c1-70-46-29-27-38(28-30-46)34-71-56(68)50-42(33-60)36-75-55-49(54(67)65(50)55)62-53(66)48(64-73-52(41-31-32-74-35-41)57(69)72-51(39-17-7-2-8-18-39)40-19-9-3-10-20-40)47-37-76-58(61-47)63-59(43-21-11-4-12-22-43,44-23-13-5-14-24-44)45-25-15-6-16-26-45/h2-32,35,37,49,51-52,55H,33-34,36H2,1H3,(H,61,63)(H,62,66)/b64-48+/t49-,52?,55-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1086.71 g/mol, XLogP of 11.05, 20 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)-7-[[(2E)-2-(2-benzhydryloxy-2-oxo-1-thiophen-3-ylethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131718054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).