(6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H14N4O5S — CID 18596067

About (6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 18596067) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 18596067
• Molecular Formula: C13H14N4O5S
• Molecular Weight: 338.35 g/mol
• Exact Mass: 338.07
• IUPAC Name: (6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(Nc3ncc[nH]3)[C@@H]2SC1
• InChI: InChI=1S/C13H14N4O5S/c1-6(18)22-4-7-5-23-11-8(16-13-14-2-3-15-13)10(19)17(11)9(7)12(20)21/h2-3,8,11H,4-5H2,1H3,(H,20,21)(H2,14,15,16)/t8?,11-/m0/s1
• InChIKey: PYASAFDYAIDQHP-LYNSQETBSA-N
• XLogP: 0.01
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.35
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 18596067) is (6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(Nc3ncc[nH]3)[C@@H]2SC1.

What is the InChIKey of (6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PYASAFDYAIDQHP-LYNSQETBSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-6(18)22-4-7-5-23-11-8(16-13-14-2-3-15-13)10(19)17(11)9(7)12(20)21/h2-3,8,11H,4-5H2,1H3,(H,20,21)(H2,14,15,16)/t8?,11-/m0/s1.

What are the key properties of (6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 338.35 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 18596067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).