2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide

C22H25N7O5S2 — CID 163863986

About 2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide

2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide (PubChem CID 163863986) has the molecular formula C22H25N7O5S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide.

Molecular Properties

• Compound Name: 2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide
• PubChem CID: 163863986
• Molecular Formula: C22H25N7O5S2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.14
• IUPAC Name: 2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide
• SMILES: Cc1sc(N)nc1/C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3cccnc3CCN)CC[C@H]12)=[N+](/C)[O-]
• InChI: InChI=1S/C22H25N7O5S2/c1-10-15(27-22(24)35-10)18(28(2)34)19(30)26-16-12-5-6-14(17(21(32)33)29(12)20(16)31)36-13-4-3-9-25-11(13)7-8-23/h3-4,9,12,16H,5-8,23H2,1-2H3,(H2,24,27)(H,26,30)(H,32,33)/b28-18+/t12-,16?/m1/s1
• InChIKey: PFAJLBJXNDCAIC-CYAFEWRSSA-N
• XLogP: 0.44
• TPSA: 190.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	0.44
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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide?

The IUPAC name of 2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide (CID 163863986) is 2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide.

What is the SMILES notation for 2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide?

The canonical SMILES for 2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide is Cc1sc(N)nc1/C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3cccnc3CCN)CC[C@H]12)=[N+](/C)[O-].

What is the InChIKey of 2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide?

The InChIKey is PFAJLBJXNDCAIC-CYAFEWRSSA-N. The full InChI is InChI=1S/C22H25N7O5S2/c1-10-15(27-22(24)35-10)18(28(2)34)19(30)26-16-12-5-6-14(17(21(32)33)29(12)20(16)31)36-13-4-3-9-25-11(13)7-8-23/h3-4,9,12,16H,5-8,23H2,1-2H3,(H2,24,27)(H,26,30)(H,32,33)/b28-18+/t12-,16?/m1/s1.

What are the key properties of 2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide?

2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide has a molecular weight of 531.62 g/mol, XLogP of 0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6R)-3-[[2-(2-aminoethyl)-3-pyridinyl]sulfanyl]-2-carboxy-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-methyl-2-oxoethanimine oxide is sourced from PubChem (CID 163863986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).