benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H22N4O3S4 — CID 70530584

About benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70530584) has the molecular formula C24H22N4O3S4 and a molecular weight of 542.73 g/mol. Its IUPAC name is benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70530584
• Molecular Formula: C24H22N4O3S4
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.06
• IUPAC Name: benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CSc1nnc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N)[C@@H]3SC2)s1
• InChI: InChI=1S/C24H22N4O3S4/c1-32-23-26-27-24(35-23)34-13-16-12-33-21-17(25)20(29)28(21)18(16)22(30)31-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17,19,21H,12-13,25H2,1H3/t17?,21-/m0/s1
• InChIKey: SSEYBKXYPVWBFT-LFABVHOISA-N
• XLogP: 4.18
• TPSA: 98.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70530584) is benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CSc1nnc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N)[C@@H]3SC2)s1.

What is the InChIKey of benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SSEYBKXYPVWBFT-LFABVHOISA-N. The full InChI is InChI=1S/C24H22N4O3S4/c1-32-23-26-27-24(35-23)34-13-16-12-33-21-17(25)20(29)28(21)18(16)22(30)31-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17,19,21H,12-13,25H2,1H3/t17?,21-/m0/s1.

What are the key properties of benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 542.73 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-amino-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70530584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).