5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C15H18BN3O4S — CID 176816412

About 5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 176816412) has the molecular formula C15H18BN3O4S and a molecular weight of 347.21 g/mol. Its IUPAC name is 5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• PubChem CID: 176816412
• Molecular Formula: C15H18BN3O4S
• Molecular Weight: 347.21 g/mol
• Exact Mass: 347.11
• IUPAC Name: 5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• SMILES: NC1=NCC(CCSc2ccc3c(c2C(=O)O)OB(O)C2CC32)N1
• InChI: InChI=1S/C15H18BN3O4S/c17-15-18-6-7(19-15)3-4-24-11-2-1-8-9-5-10(9)16(22)23-13(8)12(11)14(20)21/h1-2,7,9-10,22H,3-6H2,(H,20,21)(H3,17,18,19)
• InChIKey: GCDBPZMQXSKAFG-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 117.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.21
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The IUPAC name of 5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 176816412) is 5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

What is the SMILES notation for 5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The canonical SMILES for 5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is NC1=NCC(CCSc2ccc3c(c2C(=O)O)OB(O)C2CC32)N1.

What is the InChIKey of 5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The InChIKey is GCDBPZMQXSKAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BN3O4S/c17-15-18-6-7(19-15)3-4-24-11-2-1-8-9-5-10(9)16(22)23-13(8)12(11)14(20)21/h1-2,7,9-10,22H,3-6H2,(H,20,21)(H3,17,18,19).

What are the key properties of 5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 347.21 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-amino-4,5-dihydro-1H-imidazol-5-yl)ethylsulfanyl]-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 176816412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).