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

C12H11N5O5S2 — CID 12775103

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

(6R)-7-[[(2Z)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12775103) has the molecular formula C12H11N5O5S2 and a molecular weight of 369.38 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 12775103
• Molecular Formula: C12H11N5O5S2
• Molecular Weight: 369.38 g/mol
• Exact Mass: 369.02
• IUPAC Name: (6R)-7-[[(2Z)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csnn1
• InChI: InChI=1S/C12H11N5O5S2/c1-22-15-7(5-4-24-16-14-5)9(18)13-8-10(19)17-6(12(20)21)2-3-23-11(8)17/h2,4,8,11H,3H2,1H3,(H,13,18)(H,20,21)/b15-7-/t8?,11-/m1/s1
• InChIKey: VOZXYFWLFGQTDB-KSYZOYIJSA-N
• XLogP: -0.74
• TPSA: 134.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.38
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (6R)-7-[[(2Z)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 12775103) is (6R)-7-[[(2Z)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[(2Z)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csnn1.

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

The InChIKey is VOZXYFWLFGQTDB-KSYZOYIJSA-N. The full InChI is InChI=1S/C12H11N5O5S2/c1-22-15-7(5-4-24-16-14-5)9(18)13-8-10(19)17-6(12(20)21)2-3-23-11(8)17/h2,4,8,11H,3H2,1H3,(H,13,18)(H,20,21)/b15-7-/t8?,11-/m1/s1.

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

(6R)-7-[[(2Z)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 369.38 g/mol, XLogP of -0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12775103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).