(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H26FN8O5S2+ — CID 15167590

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 15167590) has the molecular formula C21H26FN8O5S2+ and a molecular weight of 553.62 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 15167590
• Molecular Formula: C21H26FN8O5S2+
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.14
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/OCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C/C[N+]45CCN(CC4)CC5)CS[C@H]23)ns1
• InChI: InChI=1S/C21H25FN8O5S2/c22-11-35-26-13(16-25-21(23)37-27-16)17(31)24-14-18(32)29-15(20(33)34)12(10-36-19(14)29)2-1-6-30-7-3-28(4-8-30)5-9-30/h1-2,14,19H,3-11H2,(H3-,23,24,25,27,31,33,34)/p+1/b2-1+,26-13-/t14-,19-/m1/s1
• InChIKey: DREFSHWTYYWVKQ-VZXJSXOSSA-O
• XLogP: -0.79
• TPSA: 163.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 15167590) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/OCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C/C[N+]45CCN(CC4)CC5)CS[C@H]23)ns1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DREFSHWTYYWVKQ-VZXJSXOSSA-O. The full InChI is InChI=1S/C21H25FN8O5S2/c22-11-35-26-13(16-25-21(23)37-27-16)17(31)24-14-18(32)29-15(20(33)34)12(10-36-19(14)29)2-1-6-30-7-3-28(4-8-30)5-9-30/h1-2,14,19H,3-11H2,(H3-,23,24,25,27,31,33,34)/p+1/b2-1+,26-13-/t14-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 553.62 g/mol, XLogP of -0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 15167590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).