7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H28N9O7S2+ — CID 58970249

About 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 58970249) has the molecular formula C23H28N9O7S2+ and a molecular weight of 606.67 g/mol. Its IUPAC name is 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 58970249
• Molecular Formula: C23H28N9O7S2+
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.15
• IUPAC Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNCCNc1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O[C@@H](C)C(=O)O)c4nsc(N)n4)C3SC2)cc1
• InChI: InChI=1S/C23H27N9O7S2/c1-11(21(35)36)39-29-14(17-28-23(24)41-30-17)18(33)27-15-19(34)32-16(22(37)38)12(10-40-20(15)32)9-31-7-3-13(4-8-31)26-6-5-25-2/h3-4,7-8,11,15,20,25H,5-6,9-10H2,1-2H3,(H5,24,27,28,30,33,35,36,37,38)/p+1/b29-14-/t11-,15?,20?/m0/s1
• InChIKey: XLHSHFDXIOJEKZ-YQRTZMGLSA-O
• XLogP: -1.33
• TPSA: 225.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 58970249) is 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNCCNc1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O[C@@H](C)C(=O)O)c4nsc(N)n4)C3SC2)cc1.

What is the InChIKey of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XLHSHFDXIOJEKZ-YQRTZMGLSA-O. The full InChI is InChI=1S/C23H27N9O7S2/c1-11(21(35)36)39-29-14(17-28-23(24)41-30-17)18(33)27-15-19(34)32-16(22(37)38)12(10-40-20(15)32)9-31-7-3-13(4-8-31)26-6-5-25-2/h3-4,7-8,11,15,20,25H,5-6,9-10H2,1-2H3,(H5,24,27,28,30,33,35,36,37,38)/p+1/b29-14-/t11-,15?,20?/m0/s1.

What are the key properties of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 606.67 g/mol, XLogP of -1.33, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 58970249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).