benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H33N5O6S3 — CID 88644828

About benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88644828) has the molecular formula C31H33N5O6S3 and a molecular weight of 667.84 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88644828
• Molecular Formula: C31H33N5O6S3
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.16
• IUPAC Name: benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CSC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)/C(=N/OCOC(C)(C)C)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C31H33N5O6S3/c1-31(2,3)40-17-41-35-22(20-15-45-30(32)33-20)26(37)34-23-27(38)36-24(21(43-4)16-44-28(23)36)29(39)42-25(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,23,25,28H,16-17H2,1-4H3,(H2,32,33)(H,34,37)/b35-22+/t23?,28-/m1/s1
• InChIKey: WGGKPXORBWXRPC-BXOLYTHISA-N
• XLogP: 4.53
• TPSA: 145.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88644828) is benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CSC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)/C(=N/OCOC(C)(C)C)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WGGKPXORBWXRPC-BXOLYTHISA-N. The full InChI is InChI=1S/C31H33N5O6S3/c1-31(2,3)40-17-41-35-22(20-15-45-30(32)33-20)26(37)34-23-27(38)36-24(21(43-4)16-44-28(23)36)29(39)42-25(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,23,25,28H,16-17H2,1-4H3,(H2,32,33)(H,34,37)/b35-22+/t23?,28-/m1/s1.

What are the key properties of benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 667.84 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxymethoxyimino]acetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88644828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).