(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H20N4O6S2 — CID 89243449

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 89243449) has the molecular formula C18H20N4O6S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 89243449
• Molecular Formula: C18H20N4O6S2
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.08
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C18H20N4O6S2/c1-27-21-13(10-7-30-18(19)20-10)11(23)5-8-15(24)22-14(17(25)26)9(6-29-16(8)22)12-3-2-4-28-12/h7-8,12,16H,2-6H2,1H3,(H2,19,20)(H,25,26)/b21-13-/t8-,12+,16-/m1/s1
• InChIKey: UVWJMEBEBWAQLG-NXMRZHQKSA-N
• XLogP: 1.08
• TPSA: 144.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 89243449) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UVWJMEBEBWAQLG-NXMRZHQKSA-N. The full InChI is InChI=1S/C18H20N4O6S2/c1-27-21-13(10-7-30-18(19)20-10)11(23)5-8-15(24)22-14(17(25)26)9(6-29-16(8)22)12-3-2-4-28-12/h7-8,12,16H,2-6H2,1H3,(H2,19,20)(H,25,26)/b21-13-/t8-,12+,16-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 89243449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).