6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H22N4O4S — CID 19884180

About 6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 19884180) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 19884180
• Molecular Formula: C17H22N4O4S
• Molecular Weight: 378.45 g/mol
• Exact Mass: 378.14
• IUPAC Name: 6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(c4ncc[nH]4)C3)C(C)C12
• InChI: InChI=1S/C17H22N4O4S/c1-7-12-11(8(2)22)16(23)21(12)13(17(24)25)14(7)26-9-5-10(20-6-9)15-18-3-4-19-15/h3-4,7-12,20,22H,5-6H2,1-2H3,(H,18,19)(H,24,25)
• InChIKey: LWYLEPIRMLVPLD-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 118.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.45
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 19884180) is 6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(c4ncc[nH]4)C3)C(C)C12.

What is the InChIKey of 6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is LWYLEPIRMLVPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-7-12-11(8(2)22)16(23)21(12)13(17(24)25)14(7)26-9-5-10(20-6-9)15-18-3-4-19-15/h3-4,7-12,20,22H,5-6H2,1-2H3,(H,18,19)(H,24,25).

What are the key properties of 6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 378.45 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-hydroxyethyl)-3-[5-(1H-imidazol-2-yl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 19884180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).