[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate

C22H25N3O9S — CID 98316410

About [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate

[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate (PubChem CID 98316410) has the molecular formula C22H25N3O9S and a molecular weight of 507.52 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate
• PubChem CID: 98316410
• Molecular Formula: C22H25N3O9S
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.13
• IUPAC Name: [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1n1nc(-c2ccccc2)oc1=S
• InChI: InChI=1S/C22H25N3O9S/c1-11(26)23-17-19(32-14(4)29)18(31-13(3)28)16(10-30-12(2)27)33-21(17)25-22(35)34-20(24-25)15-8-6-5-7-9-15/h5-9,16-19,21H,10H2,1-4H3,(H,23,26)/t16-,17+,18+,19-,21-/m0/s1
• InChIKey: LTFACHGUFVRXCD-KKKDIUQISA-N
• XLogP: 1.70
• TPSA: 148.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate (CID 98316410) is [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1n1nc(-c2ccccc2)oc1=S.

What is the InChIKey of [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate?

The InChIKey is LTFACHGUFVRXCD-KKKDIUQISA-N. The full InChI is InChI=1S/C22H25N3O9S/c1-11(26)23-17-19(32-14(4)29)18(31-13(3)28)16(10-30-12(2)27)33-21(17)25-22(35)34-20(24-25)15-8-6-5-7-9-15/h5-9,16-19,21H,10H2,1-4H3,(H,23,26)/t16-,17+,18+,19-,21-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate?

[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate has a molecular weight of 507.52 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 98316410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).