7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H20N8O7S4 — CID 13137866

About 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 13137866) has the molecular formula C23H20N8O7S4 and a molecular weight of 648.73 g/mol. Its IUPAC name is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 13137866
• Molecular Formula: C23H20N8O7S4
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.03
• IUPAC Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOC(=O)c1cccc(O/N=C(/C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nncs4)CSC23)c2nsc(N)n2)c1
• InChI: InChI=1S/C23H20N8O7S4/c1-2-37-21(36)10-4-3-5-12(6-10)38-29-13(16-27-22(24)42-30-16)17(32)26-14-18(33)31-15(20(34)35)11(7-39-19(14)31)8-40-23-28-25-9-41-23/h3-6,9,14,19H,2,7-8H2,1H3,(H,26,32)(H,34,35)(H2,24,27,30)/b29-13+
• InChIKey: ZLXHSBIHYPLNPC-VFLNYLIXSA-N
• XLogP: 1.46
• TPSA: 212.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 13137866) is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(=O)c1cccc(O/N=C(/C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nncs4)CSC23)c2nsc(N)n2)c1.

What is the InChIKey of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZLXHSBIHYPLNPC-VFLNYLIXSA-N. The full InChI is InChI=1S/C23H20N8O7S4/c1-2-37-21(36)10-4-3-5-12(6-10)38-29-13(16-27-22(24)42-30-16)17(32)26-14-18(33)31-15(20(34)35)11(7-39-19(14)31)8-40-23-28-25-9-41-23/h3-6,9,14,19H,2,7-8H2,1H3,(H,26,32)(H,34,35)(H2,24,27,30)/b29-13+.

What are the key properties of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 648.73 g/mol, XLogP of 1.46, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-ethoxycarbonylphenoxy)iminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 13137866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).