(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H23FN10O5S2 — CID 54346984

About (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-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-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54346984) has the molecular formula C19H23FN10O5S2 and a molecular weight of 554.59 g/mol. Its IUPAC name is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-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-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54346984
• Molecular Formula: C19H23FN10O5S2
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.13
• IUPAC Name: (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCN1CCN(N=CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOCF)c4nsc(N)n4)[C@@H]3SC2)/C1=N/C
• InChI: InChI=1S/C19H23FN10O5S2/c1-3-28-4-5-29(19(28)22-2)23-6-9-7-36-16-11(15(32)30(16)12(9)17(33)34)24-14(31)10(26-35-8-20)13-25-18(21)37-27-13/h6,11,16H,3-5,7-8H2,1-2H3,(H,24,31)(H,33,34)(H2,21,25,27)/b22-19+,23-6?,26-10?/t11?,16-/m0/s1
• InChIKey: UCZLDXDIKXEGSR-FQGOJQJWSA-N
• XLogP: -0.88
• TPSA: 191.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-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-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54346984) is (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-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-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-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-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCN1CCN(N=CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOCF)c4nsc(N)n4)[C@@H]3SC2)/C1=N/C.

What is the InChIKey of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UCZLDXDIKXEGSR-FQGOJQJWSA-N. The full InChI is InChI=1S/C19H23FN10O5S2/c1-3-28-4-5-29(19(28)22-2)23-6-9-7-36-16-11(15(32)30(16)12(9)17(33)34)24-14(31)10(26-35-8-20)13-25-18(21)37-27-13/h6,11,16H,3-5,7-8H2,1-2H3,(H,24,31)(H,33,34)(H2,21,25,27)/b22-19+,23-6?,26-10?/t11?,16-/m0/s1.

What are the key properties of (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-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-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 554.59 g/mol, XLogP of -0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(3-ethyl-2-methyliminoimidazolidin-1-yl)iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54346984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).