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

C17H18N8O7S4 — CID 173412105

About (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173412105) has the molecular formula C17H18N8O7S4 and a molecular weight of 574.65 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-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173412105
• Molecular Formula: C17H18N8O7S4
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.02
• IUPAC Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(ON=C(C(=O)NC1C(=O)N2CC(CSc3nncs3)(C(=O)O)CS[C@H]12)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C17H18N8O7S4/c1-6(13(28)29)32-23-7(9-21-15(18)36-24-9)10(26)20-8-11(27)25-2-17(14(30)31,3-33-12(8)25)4-34-16-22-19-5-35-16/h5-6,8,12H,2-4H2,1H3,(H,20,26)(H,28,29)(H,30,31)(H2,18,21,24)/t6?,8?,12-,17?/m1/s1
• InChIKey: BHTNFSRSTLJPHQ-QDZMNVMISA-N
• XLogP: -0.57
• TPSA: 223.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173412105) is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)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-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(ON=C(C(=O)NC1C(=O)N2CC(CSc3nncs3)(C(=O)O)CS[C@H]12)c1nsc(N)n1)C(=O)O.

What is the InChIKey of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1-carboxyethoxyimino)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 BHTNFSRSTLJPHQ-QDZMNVMISA-N. The full InChI is InChI=1S/C17H18N8O7S4/c1-6(13(28)29)32-23-7(9-21-15(18)36-24-9)10(26)20-8-11(27)25-2-17(14(30)31,3-33-12(8)25)4-34-16-22-19-5-35-16/h5-6,8,12H,2-4H2,1H3,(H,20,26)(H,28,29)(H,30,31)(H2,18,21,24)/t6?,8?,12-,17?/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-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 574.65 g/mol, XLogP of -0.57, 10 rotatable bonds, 4 hydrogen bond donors, and 15 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-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173412105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).