2-(2-amino-1,3-thiazol-4-yl)-N-[(6R)-4-benzhydryl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoacetamide

C26H23N5O3S2 — CID 154416988

About 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R)-4-benzhydryl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoacetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[(6R)-4-benzhydryl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoacetamide (PubChem CID 154416988) has the molecular formula C26H23N5O3S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R)-4-benzhydryl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoacetamide.

Molecular Properties

• Compound Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R)-4-benzhydryl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoacetamide
• PubChem CID: 154416988
• Molecular Formula: C26H23N5O3S2
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.12
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R)-4-benzhydryl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoacetamide
• SMILES: C=CC1=CN2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H23N5O3S2/c1-2-15-13-31-24(33)21(29-23(32)20(30-34)18-14-35-26(27)28-18)25(31)36-22(15)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-14,19,21-22,25,34H,1H2,(H2,27,28)(H,29,32)/t21?,22?,25-/m1/s1
• InChIKey: RGAQVTXONPIHEM-XUNZJTMSSA-N
• XLogP: 3.57
• TPSA: 120.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R)-4-benzhydryl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoacetamide?

The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R)-4-benzhydryl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoacetamide (CID 154416988) is 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R)-4-benzhydryl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoacetamide.

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

The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R)-4-benzhydryl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoacetamide is C=CC1=CN2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1C(c1ccccc1)c1ccccc1.

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

The InChIKey is RGAQVTXONPIHEM-XUNZJTMSSA-N. The full InChI is InChI=1S/C26H23N5O3S2/c1-2-15-13-31-24(33)21(29-23(32)20(30-34)18-14-35-26(27)28-18)25(31)36-22(15)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-14,19,21-22,25,34H,1H2,(H2,27,28)(H,29,32)/t21?,22?,25-/m1/s1.

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

2-(2-amino-1,3-thiazol-4-yl)-N-[(6R)-4-benzhydryl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoacetamide has a molecular weight of 517.64 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[(6R)-4-benzhydryl-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoacetamide is sourced from PubChem (CID 154416988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).