7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H22N7O5S3+ — CID 134999514

About 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 134999514) has the molecular formula C19H22N7O5S3+ and a molecular weight of 524.63 g/mol. Its IUPAC name is 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 134999514
• Molecular Formula: C19H22N7O5S3+
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.08
• IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CN(C)c3scc[n+]3C)CSC12)c1csc(N)n1
• InChI: InChI=1S/C19H21N7O5S3/c1-24-4-5-32-19(24)25(2)6-9-7-33-16-12(15(28)26(16)13(9)17(29)30)22-14(27)11(23-31-3)10-8-34-18(20)21-10/h4-5,8,12,16H,6-7H2,1-3H3,(H3-,20,21,22,27,29,30)/p+1/b23-11+
• InChIKey: JYZAKDNHSURLMS-FOKLQQMPSA-O
• XLogP: -0.16
• TPSA: 154.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	3
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 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 134999514) is 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CN(C)c3scc[n+]3C)CSC12)c1csc(N)n1.

What is the InChIKey of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JYZAKDNHSURLMS-FOKLQQMPSA-O. The full InChI is InChI=1S/C19H21N7O5S3/c1-24-4-5-32-19(24)25(2)6-9-7-33-16-12(15(28)26(16)13(9)17(29)30)22-14(27)11(23-31-3)10-8-34-18(20)21-10/h4-5,8,12,16H,6-7H2,1-3H3,(H3-,20,21,22,27,29,30)/p+1/b23-11+.

What are the key properties of 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 524.63 g/mol, XLogP of -0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[methyl-(3-methyl-1,3-thiazol-3-ium-2-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 134999514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).