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

C24H24N4O3S3 — CID 54118698

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

benzhydryl (6S)-7-amino-3-[(2-methyl-5H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54118698) has the molecular formula C24H24N4O3S3 and a molecular weight of 512.68 g/mol. Its IUPAC name is benzhydryl (6S)-7-amino-3-[(2-methyl-5H-thiadiazol-5-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-[(2-methyl-5H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54118698
• Molecular Formula: C24H24N4O3S3
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.10
• IUPAC Name: benzhydryl (6S)-7-amino-3-[(2-methyl-5H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN1N=CC(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N)[C@@H]3SC2)S1
• InChI: InChI=1S/C24H24N4O3S3/c1-27-26-12-18(34-27)32-13-17-14-33-23-19(25)22(29)28(23)20(17)24(30)31-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,18-19,21,23H,13-14,25H2,1H3/t18?,19?,23-/m0/s1
• InChIKey: NMCWTWLOEVSJSB-XWEVFREBSA-N
• XLogP: 3.45
• TPSA: 88.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-amino-3-[(2-methyl-5H-thiadiazol-5-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-[(2-methyl-5H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54118698) is benzhydryl (6S)-7-amino-3-[(2-methyl-5H-thiadiazol-5-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-[(2-methyl-5H-thiadiazol-5-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-[(2-methyl-5H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN1N=CC(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-[(2-methyl-5H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NMCWTWLOEVSJSB-XWEVFREBSA-N. The full InChI is InChI=1S/C24H24N4O3S3/c1-27-26-12-18(34-27)32-13-17-14-33-23-19(25)22(29)28(23)20(17)24(30)31-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-12,18-19,21,23H,13-14,25H2,1H3/t18?,19?,23-/m0/s1.

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

benzhydryl (6S)-7-amino-3-[(2-methyl-5H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 512.68 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-amino-3-[(2-methyl-5H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54118698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).