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

C22H29FN7O6S2+ — CID 15167610

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-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-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 15167610) has the molecular formula C22H29FN7O6S2+ and a molecular weight of 570.65 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-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-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-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 15167610
• Molecular Formula: C22H29FN7O6S2+
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.16
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[N+]1(C/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCF)c4nsc(N)n4)[C@H]3SC2)CCCC1CCO
• InChI: InChI=1S/C22H28FN7O6S2/c1-30(8-3-5-13(30)6-9-31)7-2-4-12-10-37-20-15(19(33)29(20)16(12)21(34)35)25-18(32)14(27-36-11-23)17-26-22(24)38-28-17/h2,4,13,15,20,31H,3,5-11H2,1H3,(H3-,24,25,26,28,32,34,35)/p+1/b4-2+,27-14-/t13?,15-,20-,30?/m1/s1
• InChIKey: XPCXHOHGKUCHSA-UCGXXCCTSA-O
• XLogP: 0.05
• TPSA: 180.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	4
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-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-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-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 15167610) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-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-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-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-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[N+]1(C/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCF)c4nsc(N)n4)[C@H]3SC2)CCCC1CCO.

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-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XPCXHOHGKUCHSA-UCGXXCCTSA-O. The full InChI is InChI=1S/C22H28FN7O6S2/c1-30(8-3-5-13(30)6-9-31)7-2-4-12-10-37-20-15(19(33)29(20)16(12)21(34)35)25-18(32)14(27-36-11-23)17-26-22(24)38-28-17/h2,4,13,15,20,31H,3,5-11H2,1H3,(H3-,24,25,26,28,32,34,35)/p+1/b4-2+,27-14-/t13?,15-,20-,30?/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-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-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-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-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 570.65 g/mol, XLogP of 0.05, 11 rotatable bonds, 4 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-[2-(2-hydroxyethyl)-1-methylpyrrolidin-1-ium-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 15167610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).