(2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium

C21H27FN7O6S2+ — CID 139795605

About (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium

(2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium (PubChem CID 139795605) has the molecular formula C21H27FN7O6S2+ and a molecular weight of 556.62 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium.

Molecular Properties

• Compound Name: (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium
• PubChem CID: 139795605
• Molecular Formula: C21H27FN7O6S2+
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.14
• IUPAC Name: (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium
• SMILES: CC[N+](C)(C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCF)c3csc(N)n3)[C@H]2SC1)CC(N)=O
• InChI: InChI=1S/C21H26FN7O6S2/c1-3-29(2,7-13(23)30)6-4-5-11-8-36-19-15(18(32)28(19)16(11)20(33)34)26-17(31)14(27-35-10-22)12-9-37-21(24)25-12/h4-5,9,15,19H,3,6-8,10H2,1-2H3,(H5-,23,24,25,26,30,31,33,34)/p+1/b5-4+,27-14-/t15-,19-,29?/m1/s1
• InChIKey: QANWNWNOIFNDMD-CYMQTAATSA-O
• XLogP: -0.38
• TPSA: 190.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium?

The IUPAC name of (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium (CID 139795605) is (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium.

What is the SMILES notation for (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium?

The canonical SMILES for (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium is CC[N+](C)(C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCF)c3csc(N)n3)[C@H]2SC1)CC(N)=O.

What is the InChIKey of (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium?

The InChIKey is QANWNWNOIFNDMD-CYMQTAATSA-O. The full InChI is InChI=1S/C21H26FN7O6S2/c1-3-29(2,7-13(23)30)6-4-5-11-8-36-19-15(18(32)28(19)16(11)20(33)34)26-17(31)14(27-35-10-22)12-9-37-21(24)25-12/h4-5,9,15,19H,3,6-8,10H2,1-2H3,(H5-,23,24,25,26,30,31,33,34)/p+1/b5-4+,27-14-/t15-,19-,29?/m1/s1.

What are the key properties of (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium?

(2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium has a molecular weight of 556.62 g/mol, XLogP of -0.38, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-ethyl-methylazanium is sourced from PubChem (CID 139795605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).