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

C20H19F2N6O5S2+ — CID 54223547

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54223547) has the molecular formula C20H19F2N6O5S2+ and a molecular weight of 525.54 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54223547
• Molecular Formula: C20H19F2N6O5S2+
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.08
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1ccc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC(F)F)c4csc(N)n4)[C@@H]3SC2)c1
• InChI: InChI=1S/C20H18F2N6O5S2/c1-9-3-2-4-27(5-9)6-10-7-34-17-13(16(30)28(17)14(10)18(31)32)25-15(29)12(26-33-19(21)22)11-8-35-20(23)24-11/h2-5,8,13,17,19H,6-7H2,1H3,(H3-,23,24,25,29,31,32)/p+1/t13?,17-/m0/s1
• InChIKey: QEHALKGNPKHIGJ-RUINGEJQSA-O
• XLogP: 0.70
• TPSA: 151.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54223547) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ccc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOC(F)F)c4csc(N)n4)[C@@H]3SC2)c1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QEHALKGNPKHIGJ-RUINGEJQSA-O. The full InChI is InChI=1S/C20H18F2N6O5S2/c1-9-3-2-4-27(5-9)6-10-7-34-17-13(16(30)28(17)14(10)18(31)32)25-15(29)12(26-33-19(21)22)11-8-35-20(23)24-11/h2-5,8,13,17,19H,6-7H2,1H3,(H3-,23,24,25,29,31,32)/p+1/t13?,17-/m0/s1.

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 525.54 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(3-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54223547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).