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

C20H22N8O6S2 — CID 88693546

About 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[3-(carbamoylamino)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-[[3-(carbamoylamino)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88693546) has the molecular formula C20H22N8O6S2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[3-(carbamoylamino)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-[[3-(carbamoylamino)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88693546
• Molecular Formula: C20H22N8O6S2
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.11
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[3-(carbamoylamino)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.NC(=O)Nc1ccc[n+](CC2=C(C(=O)[O-])N3C(=O)C[C@@H]3SC2)c1
• InChI: InChI=1S/C14H14N4O4S.C6H8N4O2S/c15-14(22)16-9-2-1-3-17(6-9)5-8-7-23-11-4-10(19)18(11)12(8)13(20)21;1-12-10-4(5(7)11)3-2-13-6(8)9-3/h1-3,6,11H,4-5,7H2,(H3-,15,16,20,21,22);2H,1H3,(H2,7,11)(H2,8,9)/t11-;/m0./s1
• InChIKey: WABMEIOCWHETAG-MERQFXBCSA-N
• XLogP: -1.66
• TPSA: 223.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-(carbamoylamino)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-[[3-(carbamoylamino)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88693546) is 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[3-(carbamoylamino)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-[[3-(carbamoylamino)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-[[3-(carbamoylamino)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.NC(=O)Nc1ccc[n+](CC2=C(C(=O)[O-])N3C(=O)C[C@@H]3SC2)c1.

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

The InChIKey is WABMEIOCWHETAG-MERQFXBCSA-N. The full InChI is InChI=1S/C14H14N4O4S.C6H8N4O2S/c15-14(22)16-9-2-1-3-17(6-9)5-8-7-23-11-4-10(19)18(11)12(8)13(20)21;1-12-10-4(5(7)11)3-2-13-6(8)9-3/h1-3,6,11H,4-5,7H2,(H3-,15,16,20,21,22);2H,1H3,(H2,7,11)(H2,8,9)/t11-;/m0./s1.

What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[3-(carbamoylamino)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-[[3-(carbamoylamino)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 534.58 g/mol, XLogP of -1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide;(6S)-3-[[3-(carbamoylamino)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 88693546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).