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

C22H20N4O6S3 — CID 172951223

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

(6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(benzoylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172951223) has the molecular formula C22H20N4O6S3 and a molecular weight of 532.63 g/mol. Its IUPAC name is (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(benzoylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(benzoylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172951223
• Molecular Formula: C22H20N4O6S3
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.05
• IUPAC Name: (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(benzoylsulfanylmethyl)-8-oxo-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(CSC(=O)c3ccccc3)CS[C@H]12)c1cnc(N)s1
• InChI: InChI=1S/C22H20N4O6S3/c1-32-25-16(15-8-24-22(23)35-15)14(27)7-13-18(28)26-17(20(29)30)12(9-33-19(13)26)10-34-21(31)11-5-3-2-4-6-11/h2-6,8,13,19H,7,9-10H2,1H3,(H2,23,24)(H,29,30)/b25-16+/t13-,19-/m1/s1
• InChIKey: QZCKCYDKVMYLHK-PQEOSHLASA-N
• XLogP: 2.48
• TPSA: 152.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(benzoylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172951223) is (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(benzoylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(benzoylsulfanylmethyl)-8-oxo-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(CSC(=O)c3ccccc3)CS[C@H]12)c1cnc(N)s1.

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

The InChIKey is QZCKCYDKVMYLHK-PQEOSHLASA-N. The full InChI is InChI=1S/C22H20N4O6S3/c1-32-25-16(15-8-24-22(23)35-15)14(27)7-13-18(28)26-17(20(29)30)12(9-33-19(13)26)10-34-21(31)11-5-3-2-4-6-11/h2-6,8,13,19H,7,9-10H2,1H3,(H2,23,24)(H,29,30)/b25-16+/t13-,19-/m1/s1.

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

(6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(benzoylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 532.63 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(benzoylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172951223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).