[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate

C24H24FNO10S2 — CID 125028884

About [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate

[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (PubChem CID 125028884) has the molecular formula C24H24FNO10S2 and a molecular weight of 569.59 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• PubChem CID: 125028884
• Molecular Formula: C24H24FNO10S2
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.08
• IUPAC Name: [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=C\c3ccccc3F)SC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C24H24FNO10S2/c1-11(27)32-10-17-19(33-12(2)28)20(34-13(3)29)21(35-14(4)30)23(36-17)26-22(31)18(38-24(26)37)9-15-7-5-6-8-16(15)25/h5-9,17,19-21,23H,10H2,1-4H3/b18-9+/t17-,19-,20-,21+,23-/m0/s1
• InChIKey: VADHDEUVPFRFFR-HGLRGHGCSA-N
• XLogP: 2.11
• TPSA: 134.74 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (CID 125028884) is [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=C\c3ccccc3F)SC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate?

The InChIKey is VADHDEUVPFRFFR-HGLRGHGCSA-N. The full InChI is InChI=1S/C24H24FNO10S2/c1-11(27)32-10-17-19(33-12(2)28)20(34-13(3)29)21(35-14(4)30)23(36-17)26-22(31)18(38-24(26)37)9-15-7-5-6-8-16(15)25/h5-9,17,19-21,23H,10H2,1-4H3/b18-9+/t17-,19-,20-,21+,23-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate?

[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate has a molecular weight of 569.59 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 125028884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).