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

C17H19N7O5S5 — CID 173420543

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

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173420543) has the molecular formula C17H19N7O5S5 and a molecular weight of 561.72 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173420543
• Molecular Formula: C17H19N7O5S5
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.01
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CSCON=C(C(=O)NC1C(=O)N2CC(CSc3nncs3)(C(=O)O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C17H19N7O5S5/c1-30-7-29-23-9(8-2-31-15(18)20-8)11(25)21-10-12(26)24-3-17(14(27)28,4-32-13(10)24)5-33-16-22-19-6-34-16/h2,6,10,13H,3-5,7H2,1H3,(H2,18,20)(H,21,25)(H,27,28)/t10?,13-,17?/m1/s1
• InChIKey: QXRHINVVQFLEIL-OPEGHZNSSA-N
• XLogP: 0.88
• TPSA: 172.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173420543) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CSCON=C(C(=O)NC1C(=O)N2CC(CSc3nncs3)(C(=O)O)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is QXRHINVVQFLEIL-OPEGHZNSSA-N. The full InChI is InChI=1S/C17H19N7O5S5/c1-30-7-29-23-9(8-2-31-15(18)20-8)11(25)21-10-12(26)24-3-17(14(27)28,4-32-13(10)24)5-33-16-22-19-6-34-16/h2,6,10,13H,3-5,7H2,1H3,(H2,18,20)(H,21,25)(H,27,28)/t10?,13-,17?/m1/s1.

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

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 561.72 g/mol, XLogP of 0.88, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173420543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).