[(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C13H12N6O4S3 — CID 70513027

About [(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 70513027) has the molecular formula C13H12N6O4S3 and a molecular weight of 412.48 g/mol. Its IUPAC name is [(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• PubChem CID: 70513027
• Molecular Formula: C13H12N6O4S3
• Molecular Weight: 412.48 g/mol
• Exact Mass: 412.01
• IUPAC Name: [(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• SMILES: O=C(O)OC1=C(CSc2nncs2)CS[C@H]2C(Nc3ncc[nH]3)C(=O)N12
• InChI: InChI=1S/C13H12N6O4S3/c20-8-7(17-11-14-1-2-15-11)10-19(8)9(23-13(21)22)6(3-24-10)4-25-12-18-16-5-26-12/h1-2,5,7,10H,3-4H2,(H,21,22)(H2,14,15,17)/t7?,10-/m0/s1
• InChIKey: FOPDTDLTCGMROE-MHPPCMCBSA-N
• XLogP: 1.66
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.48
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 70513027) is [(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is O=C(O)OC1=C(CSc2nncs2)CS[C@H]2C(Nc3ncc[nH]3)C(=O)N12.

What is the InChIKey of [(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The InChIKey is FOPDTDLTCGMROE-MHPPCMCBSA-N. The full InChI is InChI=1S/C13H12N6O4S3/c20-8-7(17-11-14-1-2-15-11)10-19(8)9(23-13(21)22)6(3-24-10)4-25-12-18-16-5-26-12/h1-2,5,7,10H,3-4H2,(H,21,22)(H2,14,15,17)/t7?,10-/m0/s1.

What are the key properties of [(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

[(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 412.48 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-7-(1H-imidazol-2-ylamino)-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 70513027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).