(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H27FN8O5S2 — CID 15167595

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15167595) has the molecular formula C21H27FN8O5S2 and a molecular weight of 554.63 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-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 15167595
• Molecular Formula: C21H27FN8O5S2
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.15
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN1CC[N+](C)(C/C=C/C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCF)c4nsc(N)n4)[C@H]3SC2)CC1
• InChI: InChI=1S/C21H27FN8O5S2/c1-28-5-8-30(2,9-6-28)7-3-4-12-10-36-19-14(18(32)29(19)15(12)20(33)34)24-17(31)13(26-35-11-22)16-25-21(23)37-27-16/h3-4,14,19H,5-11H2,1-2H3,(H3-,23,24,25,27,31,33,34)/b4-3+,26-13-/t14-,19-/m1/s1
• InChIKey: FZYQLJVENKRNDH-AEXGNJLTSA-N
• XLogP: -1.88
• TPSA: 166.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	2
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'}, {'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-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15167595) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN1CC[N+](C)(C/C=C/C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCF)c4nsc(N)n4)[C@H]3SC2)CC1.

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-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FZYQLJVENKRNDH-AEXGNJLTSA-N. The full InChI is InChI=1S/C21H27FN8O5S2/c1-28-5-8-30(2,9-6-28)7-3-4-12-10-36-19-14(18(32)29(19)15(12)20(33)34)24-17(31)13(26-35-11-22)16-25-21(23)37-27-16/h3-4,14,19H,5-11H2,1-2H3,(H3-,23,24,25,27,31,33,34)/b4-3+,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-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 554.63 g/mol, XLogP of -1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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-(1,4-dimethylpiperazin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15167595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).