(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1,2-difluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H18F2N7O5S2+ — CID 139642053

About (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1,2-difluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1,2-difluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139642053) has the molecular formula C19H18F2N7O5S2+ and a molecular weight of 526.53 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1,2-difluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1,2-difluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139642053
• Molecular Formula: C19H18F2N7O5S2+
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.08
• IUPAC Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1,2-difluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOC(F)CF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4ccccc4)CS[C@H]23)ns1
• InChI: InChI=1S/C19H17F2N7O5S2/c20-6-10(21)33-25-11(14-24-19(22)35-26-14)15(29)23-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-27-4-2-1-3-5-27/h1-5,10,12,17H,6-8H2,(H3-,22,23,24,26,29,31,32)/p+1/t10?,12-,17-/m1/s1
• InChIKey: DRLHGEYSDNTFHK-GUHXLKOKSA-O
• XLogP: -0.17
• TPSA: 163.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1,2-difluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1,2-difluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139642053) is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1,2-difluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1,2-difluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOC(F)CF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4ccccc4)CS[C@H]23)ns1.

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

The InChIKey is DRLHGEYSDNTFHK-GUHXLKOKSA-O. The full InChI is InChI=1S/C19H17F2N7O5S2/c20-6-10(21)33-25-11(14-24-19(22)35-26-14)15(29)23-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-27-4-2-1-3-5-27/h1-5,10,12,17H,6-8H2,(H3-,22,23,24,26,29,31,32)/p+1/t10?,12-,17-/m1/s1.

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

(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1,2-difluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 526.53 g/mol, XLogP of -0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(1,2-difluoroethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139642053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).