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

C18H16F2N7O5S2+ — CID 88680052

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

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(difluoromethoxyimino)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 88680052) has the molecular formula C18H16F2N7O5S2+ and a molecular weight of 512.50 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(difluoromethoxyimino)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: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(difluoromethoxyimino)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: 88680052
• Molecular Formula: C18H16F2N7O5S2+
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.06
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(difluoromethoxyimino)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)F)C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4ccccc4)CS[C@@H]23)ns1
• InChI: InChI=1S/C18H15F2N7O5S2/c19-17(20)32-24-9(12-23-18(21)34-25-12)13(28)22-10-14(29)27-11(16(30)31)8(7-33-15(10)27)6-26-4-2-1-3-5-26/h1-5,10,15,17H,6-7H2,(H3-,21,22,23,25,28,30,31)/p+1/t10?,15-/m0/s1
• InChIKey: XLHADTYYSYAJMX-WRXSAAJRSA-O
• XLogP: -0.21
• TPSA: 163.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	-0.21
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 (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(difluoromethoxyimino)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 (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(difluoromethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88680052) is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(difluoromethoxyimino)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 (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(difluoromethoxyimino)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 (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(difluoromethoxyimino)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)F)C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4ccccc4)CS[C@@H]23)ns1.

What is the InChIKey of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(difluoromethoxyimino)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 XLHADTYYSYAJMX-WRXSAAJRSA-O. The full InChI is InChI=1S/C18H15F2N7O5S2/c19-17(20)32-24-9(12-23-18(21)34-25-12)13(28)22-10-14(29)27-11(16(30)31)8(7-33-15(10)27)6-26-4-2-1-3-5-26/h1-5,10,15,17H,6-7H2,(H3-,21,22,23,25,28,30,31)/p+1/t10?,15-/m0/s1.

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

(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(difluoromethoxyimino)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 512.50 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(difluoromethoxyimino)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 88680052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).