(6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H18N10O8S4 — CID 88769783

About (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88769783) has the molecular formula C16H18N10O8S4 and a molecular weight of 606.65 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88769783
• Molecular Formula: C16H18N10O8S4
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.02
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNc1nc(/C(=N/OC)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CS(=O)(=O)O)CS[C@H]23)ns1
• InChI: InChI=1S/C16H18N10O8S4/c1-17-15-19-10(22-37-15)7(21-34-2)11(27)18-8-12(28)26-9(14(29)30)6(3-35-13(8)26)4-36-16-20-23-24-25(16)5-38(31,32)33/h8,13H,3-5H2,1-2H3,(H,18,27)(H,29,30)(H,17,19,22)(H,31,32,33)/b21-7-/t8-,13-/m1/s1
• InChIKey: FXJOWGKVWXYZRR-TZOIXAHNSA-N
• XLogP: -1.71
• TPSA: 244.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88769783) is (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNc1nc(/C(=N/OC)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CS(=O)(=O)O)CS[C@H]23)ns1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FXJOWGKVWXYZRR-TZOIXAHNSA-N. The full InChI is InChI=1S/C16H18N10O8S4/c1-17-15-19-10(22-37-15)7(21-34-2)11(27)18-8-12(28)26-9(14(29)30)6(3-35-13(8)26)4-36-16-20-23-24-25(16)5-38(31,32)33/h8,13H,3-5H2,1-2H3,(H,18,27)(H,29,30)(H,17,19,22)(H,31,32,33)/b21-7-/t8-,13-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 606.65 g/mol, XLogP of -1.71, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-methoxyimino-2-[5-(methylamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88769783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).