[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[1-(furan-2-yl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate

C23H25NO11S2 — CID 98535827

About [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[1-(furan-2-yl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate

[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[1-(furan-2-yl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (PubChem CID 98535827) has the molecular formula C23H25NO11S2 and a molecular weight of 555.58 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[1-(furan-2-yl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[1-(furan-2-yl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• PubChem CID: 98535827
• Molecular Formula: C23H25NO11S2
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.09
• IUPAC Name: [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[1-(furan-2-yl)ethylidene]-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(\C)c3ccco3)SC2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H25NO11S2/c1-10(15-7-6-8-30-15)20-21(29)24(23(36)37-20)22-19(34-14(5)28)18(33-13(4)27)17(32-12(3)26)16(35-22)9-31-11(2)25/h6-8,16-19,22H,9H2,1-5H3/b20-10-/t16-,17+,18+,19+,22+/m0/s1
• InChIKey: DSEOOPSSKVYEFC-MMGVDFNNSA-N
• XLogP: 1.95
• TPSA: 147.88 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	1.95
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 [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[1-(furan-2-yl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[1-(furan-2-yl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (CID 98535827) is [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[1-(furan-2-yl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[1-(furan-2-yl)ethylidene]-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(\C)c3ccco3)SC2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is DSEOOPSSKVYEFC-MMGVDFNNSA-N. The full InChI is InChI=1S/C23H25NO11S2/c1-10(15-7-6-8-30-15)20-21(29)24(23(36)37-20)22-19(34-14(5)28)18(33-13(4)27)17(32-12(3)26)16(35-22)9-31-11(2)25/h6-8,16-19,22H,9H2,1-5H3/b20-10-/t16-,17+,18+,19+,22+/m0/s1.

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

[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[1-(furan-2-yl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate has a molecular weight of 555.58 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[1-(furan-2-yl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 98535827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).