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

C25H27NO11S2 — CID 98213787

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

[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (PubChem CID 98213787) has the molecular formula C25H27NO11S2 and a molecular weight of 581.62 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• PubChem CID: 98213787
• Molecular Formula: C25H27NO11S2
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.10
• IUPAC Name: [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• SMILES: COc1ccccc1/C=C1/SC(=S)N([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C1=O
• InChI: InChI=1S/C25H27NO11S2/c1-12(27)33-11-18-20(34-13(2)28)21(35-14(3)29)22(36-15(4)30)24(37-18)26-23(31)19(39-25(26)38)10-16-8-6-7-9-17(16)32-5/h6-10,18,20-22,24H,11H2,1-5H3/b19-10+/t18-,20+,21+,22+,24-/m1/s1
• InChIKey: OCFHPJUJYJNEHW-DCLKTYMISA-N
• XLogP: 1.98
• TPSA: 143.97 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (CID 98213787) is [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate is COc1ccccc1/C=C1/SC(=S)N([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C1=O.

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

The InChIKey is OCFHPJUJYJNEHW-DCLKTYMISA-N. The full InChI is InChI=1S/C25H27NO11S2/c1-12(27)33-11-18-20(34-13(2)28)21(35-14(3)29)22(36-15(4)30)24(37-18)26-23(31)19(39-25(26)38)10-16-8-6-7-9-17(16)32-5/h6-10,18,20-22,24H,11H2,1-5H3/b19-10+/t18-,20+,21+,22+,24-/m1/s1.

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

[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate has a molecular weight of 581.62 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 98213787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).