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

C15H16N4O7S — CID 70553698

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

(6S)-3-(acetyloxymethyl)-7-amino-7-[2-(carboxymethyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70553698) has the molecular formula C15H16N4O7S and a molecular weight of 396.38 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-amino-7-[2-(carboxymethyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(acetyloxymethyl)-7-amino-7-[2-(carboxymethyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70553698
• Molecular Formula: C15H16N4O7S
• Molecular Weight: 396.38 g/mol
• Exact Mass: 396.07
• IUPAC Name: (6S)-3-(acetyloxymethyl)-7-amino-7-[2-(carboxymethyl)imidazol-2-yl]-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(N)(C3(CC(=O)O)N=CC=N3)[C@@H]2SC1
• InChI: InChI=1S/C15H16N4O7S/c1-7(20)26-5-8-6-27-13-15(16,12(25)19(13)10(8)11(23)24)14(4-9(21)22)17-2-3-18-14/h2-3,13H,4-6,16H2,1H3,(H,21,22)(H,23,24)/t13-,15?/m0/s1
• InChIKey: QMVJUIVGTYPPTC-CFMCSPIPSA-N
• XLogP: -1.17
• TPSA: 171.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.38
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (6S)-3-(acetyloxymethyl)-7-amino-7-[2-(carboxymethyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70553698) is (6S)-3-(acetyloxymethyl)-7-amino-7-[2-(carboxymethyl)imidazol-2-yl]-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-amino-7-[2-(carboxymethyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(acetyloxymethyl)-7-amino-7-[2-(carboxymethyl)imidazol-2-yl]-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(N)(C3(CC(=O)O)N=CC=N3)[C@@H]2SC1.

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

The InChIKey is QMVJUIVGTYPPTC-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H16N4O7S/c1-7(20)26-5-8-6-27-13-15(16,12(25)19(13)10(8)11(23)24)14(4-9(21)22)17-2-3-18-14/h2-3,13H,4-6,16H2,1H3,(H,21,22)(H,23,24)/t13-,15?/m0/s1.

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

(6S)-3-(acetyloxymethyl)-7-amino-7-[2-(carboxymethyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 396.38 g/mol, XLogP of -1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-7-amino-7-[2-(carboxymethyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70553698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).