2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H21N7O6S2 — CID 88595170

About 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88595170) has the molecular formula C22H21N7O6S2 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88595170
• Molecular Formula: C22H21N7O6S2
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.10
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(N)=O)c1csc(N)n1.O=C([O-])C1=C(C[n+]2ccc(-c3cnco3)cc2)CS[C@H]2CC(=O)N12
• InChI: InChI=1S/C16H13N3O4S.C6H8N4O2S/c20-13-5-14-19(13)15(16(21)22)11(8-24-14)7-18-3-1-10(2-4-18)12-6-17-9-23-12;1-12-10-4(5(7)11)3-2-13-6(8)9-3/h1-4,6,9,14H,5,7-8H2;2H,1H3,(H2,7,11)(H2,8,9)/t14-;/m0./s1
• InChIKey: ZSZSXQGDVKGZLE-UQKRIMTDSA-N
• XLogP: -0.50
• TPSA: 193.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88595170) is 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(N)=O)c1csc(N)n1.O=C([O-])C1=C(C[n+]2ccc(-c3cnco3)cc2)CS[C@H]2CC(=O)N12.

What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZSZSXQGDVKGZLE-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H13N3O4S.C6H8N4O2S/c20-13-5-14-19(13)15(16(21)22)11(8-24-14)7-18-3-1-10(2-4-18)12-6-17-9-23-12;1-12-10-4(5(7)11)3-2-13-6(8)9-3/h1-4,6,9,14H,5,7-8H2;2H,1H3,(H2,7,11)(H2,8,9)/t14-;/m0./s1.

What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 543.59 g/mol, XLogP of -0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88595170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).