(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H35N8O7S2+ — CID 88625237

About (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88625237) has the molecular formula C24H35N8O7S2+ and a molecular weight of 611.73 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88625237
• Molecular Formula: C24H35N8O7S2+
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.21
• IUPAC Name: (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCON=C(C(=O)N[C@]1(C)C(=O)N2C(C(=O)O)=C([N+]3(C)CCN(C(=O)OC(C)(C)C)CC3)CS[C@H]21)c1nsc(N)n1
• InChI: InChI=1S/C24H34N8O7S2/c1-7-38-28-14(16-26-21(25)41-29-16)17(33)27-24(5)19(36)31-15(18(34)35)13(12-40-20(24)31)32(6)10-8-30(9-11-32)22(37)39-23(2,3)4/h20H,7-12H2,1-6H3,(H3-,25,26,27,29,33,34,35)/p+1/t20-,24+/m0/s1
• InChIKey: CBFKCQIJCRXMPV-GBXCKJPGSA-O
• XLogP: 0.64
• TPSA: 189.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88625237) is (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCON=C(C(=O)N[C@]1(C)C(=O)N2C(C(=O)O)=C([N+]3(C)CCN(C(=O)OC(C)(C)C)CC3)CS[C@H]21)c1nsc(N)n1.

What is the InChIKey of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CBFKCQIJCRXMPV-GBXCKJPGSA-O. The full InChI is InChI=1S/C24H34N8O7S2/c1-7-38-28-14(16-26-21(25)41-29-16)17(33)27-24(5)19(36)31-15(18(34)35)13(12-40-20(24)31)32(6)10-8-30(9-11-32)22(37)39-23(2,3)4/h20H,7-12H2,1-6H3,(H3-,25,26,27,29,33,34,35)/p+1/t20-,24+/m0/s1.

What are the key properties of (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 611.73 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-7-methyl-3-[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88625237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).