(6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride

C18H22Cl2N8O5S4 — CID 88615606

About (6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride

(6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride (PubChem CID 88615606) has the molecular formula C18H22Cl2N8O5S4 and a molecular weight of 629.60 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
• PubChem CID: 88615606
• Molecular Formula: C18H22Cl2N8O5S4
• Molecular Weight: 629.60 g/mol
• Exact Mass: 628.00
• IUPAC Name: (6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
• SMILES: C[C@@H](CN)O/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12)c1csc(N)n1.Cl.Cl
• InChI: InChI=1S/C18H20N8O5S4.2ClH/c1-7(2-19)31-25-10(9-5-33-17(20)22-9)13(27)23-11-14(28)26-12(16(29)30)8(3-32-15(11)26)4-34-18-24-21-6-35-18;;/h5-7,11,15H,2-4,19H2,1H3,(H2,20,22)(H,23,27)(H,29,30);2*1H/b25-10+;;/t7-,11?,15+;;/m0../s1
• InChIKey: GIFQILHEBZXJJN-OPLXJIFPSA-N
• XLogP: 1.02
• TPSA: 199.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.60
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
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 (6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

The IUPAC name of (6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride (CID 88615606) is (6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride.

What is the SMILES notation for (6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

The canonical SMILES for (6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride is C[C@@H](CN)O/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12)c1csc(N)n1.Cl.Cl.

What is the InChIKey of (6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

The InChIKey is GIFQILHEBZXJJN-OPLXJIFPSA-N. The full InChI is InChI=1S/C18H20N8O5S4.2ClH/c1-7(2-19)31-25-10(9-5-33-17(20)22-9)13(27)23-11-14(28)26-12(16(29)30)8(3-32-15(11)26)4-34-18-24-21-6-35-18;;/h5-7,11,15H,2-4,19H2,1H3,(H2,20,22)(H,23,27)(H,29,30);2*1H/b25-10+;;/t7-,11?,15+;;/m0../s1.

What are the key properties of (6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

(6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride has a molecular weight of 629.60 g/mol, XLogP of 1.02, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-[(2S)-1-aminopropan-2-yl]oxyimino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 88615606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).