(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H24F2N6O7S2 — CID 11083004

About (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11083004) has the molecular formula C31H24F2N6O7S2 and a molecular weight of 694.70 g/mol. Its IUPAC name is (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 11083004
• Molecular Formula: C31H24F2N6O7S2
• Molecular Weight: 694.70 g/mol
• Exact Mass: 694.11
• IUPAC Name: (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/OCc2cc(F)c(O)c(O)c2F)C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(/C=C/C[n+]4cccc5ccccc54)CS[C@H]23)cs1
• InChI: InChI=1S/C31H24F2N6O7S2/c32-18-11-17(21(33)26(41)25(18)40)12-46-37-22(19-14-48-31(34)35-19)27(42)36-23-28(43)39-24(30(44)45)16(13-47-29(23)39)7-4-10-38-9-3-6-15-5-1-2-8-20(15)38/h1-9,11,14,23,29H,10,12-13H2,(H5-,34,35,36,37,40,41,42,44,45)/b7-4+/t23-,29+/m0/s1
• InChIKey: ZKQDWYOZIUGYAI-FBMDWWTQSA-N
• XLogP: 1.44
• TPSA: 194.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.70
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11083004) is (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/OCc2cc(F)c(O)c(O)c2F)C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(/C=C/C[n+]4cccc5ccccc54)CS[C@H]23)cs1.

What is the InChIKey of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZKQDWYOZIUGYAI-FBMDWWTQSA-N. The full InChI is InChI=1S/C31H24F2N6O7S2/c32-18-11-17(21(33)26(41)25(18)40)12-46-37-22(19-14-48-31(34)35-19)27(42)36-23-28(43)39-24(30(44)45)16(13-47-29(23)39)7-4-10-38-9-3-6-15-5-1-2-8-20(15)38/h1-9,11,14,23,29H,10,12-13H2,(H5-,34,35,36,37,40,41,42,44,45)/b7-4+/t23-,29+/m0/s1.

What are the key properties of (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 694.70 g/mol, XLogP of 1.44, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,5-difluoro-3,4-dihydroxyphenyl)methoxyimino]acetyl]amino]-8-oxo-3-[(E)-3-quinolin-1-ium-1-ylprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11083004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).