(6R)-7-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H13N5O5S2 — CID 88705809

About (6R)-7-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88705809) has the molecular formula C13H13N5O5S2 and a molecular weight of 383.41 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88705809
• Molecular Formula: C13H13N5O5S2
• Molecular Weight: 383.41 g/mol
• Exact Mass: 383.04
• IUPAC Name: (6R)-7-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-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)=C(C)CS[C@H]12)c1csnn1
• InChI: InChI=1S/C13H13N5O5S2/c1-5-3-24-12-8(11(20)18(12)9(5)13(21)22)14-10(19)7(16-23-2)6-4-25-17-15-6/h4,8,12H,3H2,1-2H3,(H,14,19)(H,21,22)/b16-7+/t8?,12-/m1/s1
• InChIKey: AQTAWXAANDVPIE-RIEMMDAUSA-N
• XLogP: -0.35
• TPSA: 134.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.41
LogP ≤ 5	-0.35
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-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88705809) is (6R)-7-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-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)=C(C)CS[C@H]12)c1csnn1.

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

The InChIKey is AQTAWXAANDVPIE-RIEMMDAUSA-N. The full InChI is InChI=1S/C13H13N5O5S2/c1-5-3-24-12-8(11(20)18(12)9(5)13(21)22)14-10(19)7(16-23-2)6-4-25-17-15-6/h4,8,12H,3H2,1-2H3,(H,14,19)(H,21,22)/b16-7+/t8?,12-/m1/s1.

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

(6R)-7-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 383.41 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-methoxyimino-2-(thiadiazol-4-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88705809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).