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

C25H25NO12S2 — CID 125028828

About [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-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-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (PubChem CID 125028828) has the molecular formula C25H25NO12S2 and a molecular weight of 595.60 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-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-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• PubChem CID: 125028828
• Molecular Formula: C25H25NO12S2
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.08
• IUPAC Name: [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-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\c3ccc4c(c3)OCO4)SC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C25H25NO12S2/c1-11(27)32-9-18-20(35-12(2)28)21(36-13(3)29)22(37-14(4)30)24(38-18)26-23(31)19(40-25(26)39)8-15-5-6-16-17(7-15)34-10-33-16/h5-8,18,20-22,24H,9-10H2,1-4H3/b19-8+/t18-,20-,21-,22+,24-/m0/s1
• InChIKey: AMQDJPMOQFQPQJ-CWJHOHPISA-N
• XLogP: 1.70
• TPSA: 153.20 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-(1,3-benzodioxol-5-ylmethylidene)-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-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (CID 125028828) is [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-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-(1,3-benzodioxol-5-ylmethylidene)-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-(1,3-benzodioxol-5-ylmethylidene)-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\c3ccc4c(c3)OCO4)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-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate?

The InChIKey is AMQDJPMOQFQPQJ-CWJHOHPISA-N. The full InChI is InChI=1S/C25H25NO12S2/c1-11(27)32-9-18-20(35-12(2)28)21(36-13(3)29)22(37-14(4)30)24(38-18)26-23(31)19(40-25(26)39)8-15-5-6-16-17(7-15)34-10-33-16/h5-8,18,20-22,24H,9-10H2,1-4H3/b19-8+/t18-,20-,21-,22+,24-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-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-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate has a molecular weight of 595.60 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 125028828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).