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

C21H27FN7O7S2+ — CID 139673801

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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 139673801) has the molecular formula C21H27FN7O7S2+ and a molecular weight of 572.62 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-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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: 139673801
• Molecular Formula: C21H27FN7O7S2+
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.14
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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)CC(O)C[C@@H]1CO
• InChI: InChI=1S/C21H26FN7O7S2/c1-29(6-12(31)5-11(29)7-30)4-2-3-10-8-37-19-14(18(33)28(19)15(10)20(34)35)24-17(32)13(26-36-9-22)16-25-21(23)38-27-16/h2-3,11-12,14,19,30-31H,4-9H2,1H3,(H3-,23,24,25,27,32,34,35)/p+1/b3-2+,26-13-/t11-,12?,14-,19-,29-/m1/s1
• InChIKey: XDDOWNLVILTYAG-NXKMNJQHSA-O
• XLogP: -1.37
• TPSA: 200.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	5
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-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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 139673801) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-3-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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)CC(O)C[C@@H]1CO.

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-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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 XDDOWNLVILTYAG-NXKMNJQHSA-O. The full InChI is InChI=1S/C21H26FN7O7S2/c1-29(6-12(31)5-11(29)7-30)4-2-3-10-8-37-19-14(18(33)28(19)15(10)20(34)35)24-17(32)13(26-36-9-22)16-25-21(23)38-27-16/h2-3,11-12,14,19,30-31H,4-9H2,1H3,(H3-,23,24,25,27,32,34,35)/p+1/b3-2+,26-13-/t11-,12?,14-,19-,29-/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-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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 572.62 g/mol, XLogP of -1.37, 10 rotatable bonds, 5 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-[(1R,2R)-4-hydroxy-2-(hydroxymethyl)-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 139673801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).