tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate

C35H37ClN8O6S2 — CID 90141902

About tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate

tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate (PubChem CID 90141902) has the molecular formula C35H37ClN8O6S2 and a molecular weight of 765.32 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 90141902
• Molecular Formula: C35H37ClN8O6S2
• Molecular Weight: 765.32 g/mol
• Exact Mass: 764.20
• IUPAC Name: tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
• SMILES: Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N3C(c4nnn(C(c5ccccc5)c5ccccc5)n4)=C(CCl)CS(=O)[C@H]23)cs1
• InChI: InChI=1S/C35H37ClN8O6S2/c1-20-37-24(18-51-20)25(41-50-35(5,6)33(47)49-34(2,3)4)30(45)38-26-31(46)43-28(23(17-36)19-52(48)32(26)43)29-39-42-44(40-29)27(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,18,26-27,32H,17,19H2,1-6H3,(H,38,45)/b41-25-/t26-,32-,52?/m1/s1
• InChIKey: HPJCSYFESHVKCB-DFDSPQOPSA-N
• XLogP: 3.98
• TPSA: 170.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.32
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate (CID 90141902) is tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate is Cc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N3C(c4nnn(C(c5ccccc5)c5ccccc5)n4)=C(CCl)CS(=O)[C@H]23)cs1.

What is the InChIKey of tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate?

The InChIKey is HPJCSYFESHVKCB-DFDSPQOPSA-N. The full InChI is InChI=1S/C35H37ClN8O6S2/c1-20-37-24(18-51-20)25(41-50-35(5,6)33(47)49-34(2,3)4)30(45)38-26-31(46)43-28(23(17-36)19-52(48)32(26)43)29-39-42-44(40-29)27(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,18,26-27,32H,17,19H2,1-6H3,(H,38,45)/b41-25-/t26-,32-,52?/m1/s1.

What are the key properties of tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate?

tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate has a molecular weight of 765.32 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(Z)-[2-[[(6R,7R)-2-(2-benzhydryltetrazol-5-yl)-3-(chloromethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-methyl-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 90141902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).