(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H22N6O10S2 — CID 173429840

About (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173429840) has the molecular formula C19H22N6O10S2 and a molecular weight of 558.55 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173429840
• Molecular Formula: C19H22N6O10S2
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.08
• IUPAC Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(=O)CC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC(C)C(=O)O)c3nsc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C19H22N6O10S2/c1-7(26)3-9(27)34-5-19(17(32)33)4-25-14(29)11(15(25)36-6-19)21-13(28)10(12-22-18(20)37-24-12)23-35-8(2)16(30)31/h8,11,15H,3-6H2,1-2H3,(H,21,28)(H,30,31)(H,32,33)(H2,20,22,24)/t8?,11?,15-,19?/m1/s1
• InChIKey: INXOZEFICAUVMB-HKMHKCGOSA-N
• XLogP: -1.69
• TPSA: 240.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173429840) is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)CC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC(C)C(=O)O)c3nsc(N)n3)C(=O)N2C1.

What is the InChIKey of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is INXOZEFICAUVMB-HKMHKCGOSA-N. The full InChI is InChI=1S/C19H22N6O10S2/c1-7(26)3-9(27)34-5-19(17(32)33)4-25-14(29)11(15(25)36-6-19)21-13(28)10(12-22-18(20)37-24-12)23-35-8(2)16(30)31/h8,11,15H,3-6H2,1-2H3,(H,21,28)(H,30,31)(H,32,33)(H2,20,22,24)/t8?,11?,15-,19?/m1/s1.

What are the key properties of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 558.55 g/mol, XLogP of -1.69, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173429840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).