benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H24N6O5S2 — CID 54546596

About benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54546596) has the molecular formula C29H24N6O5S2 and a molecular weight of 600.68 g/mol. Its IUPAC name is benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54546596
• Molecular Formula: C29H24N6O5S2
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.12
• IUPAC Name: benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCC#N)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C29H24N6O5S2/c1-2-17-15-41-27-22(33-25(36)21(34-39-14-13-30)20-16-42-29(31)32-20)26(37)35(27)23(17)28(38)40-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2-12,16,22,24,27H,1,14-15H2,(H2,31,32)(H,33,36)/t22?,27-/m0/s1
• InChIKey: ZGYIHJZVHVQPAT-ZUILJJEPSA-N
• XLogP: 3.14
• TPSA: 160.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54546596) is benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-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-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)C(=NOCC#N)c3csc(N)n3)[C@@H]2SC1.

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

The InChIKey is ZGYIHJZVHVQPAT-ZUILJJEPSA-N. The full InChI is InChI=1S/C29H24N6O5S2/c1-2-17-15-41-27-22(33-25(36)21(34-39-14-13-30)20-16-42-29(31)32-20)26(37)35(27)23(17)28(38)40-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2-12,16,22,24,27H,1,14-15H2,(H2,31,32)(H,33,36)/t22?,27-/m0/s1.

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

benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 600.68 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54546596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).