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

C17H18N8O5S4 — CID 23324148

About 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]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-propan-2-yloxyiminoacetyl]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 23324148) has the molecular formula C17H18N8O5S4 and a molecular weight of 542.65 g/mol. Its IUPAC name is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]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-propan-2-yloxyiminoacetyl]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: 23324148
• Molecular Formula: C17H18N8O5S4
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.03
• IUPAC Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)O/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12)c1nsc(N)n1
• InChI: InChI=1S/C17H18N8O5S4/c1-6(2)30-23-8(11-21-16(18)34-24-11)12(26)20-9-13(27)25-10(15(28)29)7(3-31-14(9)25)4-32-17-22-19-5-33-17/h5-6,9,14H,3-4H2,1-2H3,(H,20,26)(H,28,29)(H2,18,21,24)/b23-8+
• InChIKey: SNRBFDGRFJJBSV-LIMNOBDPSA-N
• XLogP: 0.63
• TPSA: 185.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-propan-2-yloxyiminoacetyl]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-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 23324148) is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]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-propan-2-yloxyiminoacetyl]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-propan-2-yloxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)O/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12)c1nsc(N)n1.

What is the InChIKey of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]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 SNRBFDGRFJJBSV-LIMNOBDPSA-N. The full InChI is InChI=1S/C17H18N8O5S4/c1-6(2)30-23-8(11-21-16(18)34-24-11)12(26)20-9-13(27)25-10(15(28)29)7(3-31-14(9)25)4-32-17-22-19-5-33-17/h5-6,9,14H,3-4H2,1-2H3,(H,20,26)(H,28,29)(H2,18,21,24)/b23-8+.

What are the key properties of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]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-propan-2-yloxyiminoacetyl]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 542.65 g/mol, XLogP of 0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]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 23324148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).