benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C37H36N6O7S3 — CID 88694347

About benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88694347) has the molecular formula C37H36N6O7S3 and a molecular weight of 772.93 g/mol. Its IUPAC name is benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88694347
• Molecular Formula: C37H36N6O7S3
• Molecular Weight: 772.93 g/mol
• Exact Mass: 772.18
• IUPAC Name: benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1ccc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(=NOCC(=O)OC(C)(C)C)c4cscn4)[C@@H]3SC2)nn1
• InChI: InChI=1S/C37H36N6O7S3/c1-22-15-16-27(41-40-22)52-18-25-19-53-35-30(39-33(45)29(26-20-51-21-38-26)42-48-17-28(44)50-37(2,3)4)34(46)43(35)31(25)36(47)49-32(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,20-21,30,32,35H,17-19H2,1-4H3,(H,39,45)/t30?,35-/m0/s1
• InChIKey: KATGWHJLYMZECT-YBQHVXFOSA-N
• XLogP: 5.08
• TPSA: 162.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.93
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88694347) is benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1ccc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(=NOCC(=O)OC(C)(C)C)c4cscn4)[C@@H]3SC2)nn1.

What is the InChIKey of benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KATGWHJLYMZECT-YBQHVXFOSA-N. The full InChI is InChI=1S/C37H36N6O7S3/c1-22-15-16-27(41-40-22)52-18-25-19-53-35-30(39-33(45)29(26-20-51-21-38-26)42-48-17-28(44)50-37(2,3)4)34(46)43(35)31(25)36(47)49-32(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,20-21,30,32,35H,17-19H2,1-4H3,(H,39,45)/t30?,35-/m0/s1.

What are the key properties of benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 772.93 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(1,3-thiazol-4-yl)acetyl]amino]-3-[(6-methylpyridazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88694347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).