2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide

C31H27N7O3S2 — CID 158902554

About 2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide

2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide (PubChem CID 158902554) has the molecular formula C31H27N7O3S2 and a molecular weight of 609.74 g/mol. Its IUPAC name is 2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide.

Molecular Properties

• Compound Name: 2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide
• PubChem CID: 158902554
• Molecular Formula: C31H27N7O3S2
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.16
• IUPAC Name: 2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide
• SMILES: CON=C(C(=O)NC1C(=O)N2C=C(C=Cc3cccnc3)C(C(c3ccccc3)c3ccccc3)S[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C31H27N7O3S2/c1-41-36-24(27-35-31(32)43-37-27)28(39)34-25-29(40)38-18-22(15-14-19-9-8-16-33-17-19)26(42-30(25)38)23(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-18,23,25-26,30H,1H3,(H,34,39)(H2,32,35,37)/t25?,26?,30-/m1/s1
• InChIKey: JFQACHGEUNEZHJ-GCPOPKDISA-N
• XLogP: 4.06
• TPSA: 135.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide?

The IUPAC name of 2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide (CID 158902554) is 2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide.

What is the SMILES notation for 2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide?

The canonical SMILES for 2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide is CON=C(C(=O)NC1C(=O)N2C=C(C=Cc3cccnc3)C(C(c3ccccc3)c3ccccc3)S[C@H]12)c1nsc(N)n1.

What is the InChIKey of 2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide?

The InChIKey is JFQACHGEUNEZHJ-GCPOPKDISA-N. The full InChI is InChI=1S/C31H27N7O3S2/c1-41-36-24(27-35-31(32)43-37-27)28(39)34-25-29(40)38-18-22(15-14-19-9-8-16-33-17-19)26(42-30(25)38)23(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-18,23,25-26,30H,1H3,(H,34,39)(H2,32,35,37)/t25?,26?,30-/m1/s1.

What are the key properties of 2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide?

2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide has a molecular weight of 609.74 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-amino-1,2,4-thiadiazol-3-yl)-N-[(6R)-4-benzhydryl-8-oxo-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-methoxyiminoacetamide is sourced from PubChem (CID 158902554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).