[3,4,5-triacetyloxy-6-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate

C26H29NO12S2 — CID 5477009

About [3,4,5-triacetyloxy-6-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (PubChem CID 5477009) has the molecular formula C26H29NO12S2 and a molecular weight of 611.65 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• PubChem CID: 5477009
• Molecular Formula: C26H29NO12S2
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.11
• IUPAC Name: [3,4,5-triacetyloxy-6-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• SMILES: COc1ccc(OC)c(/C=C2\SC(=S)N(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C2=O)c1
• InChI: InChI=1S/C26H29NO12S2/c1-12(28)35-11-19-21(36-13(2)29)22(37-14(3)30)23(38-15(4)31)25(39-19)27-24(32)20(41-26(27)40)10-16-9-17(33-5)7-8-18(16)34-6/h7-10,19,21-23,25H,11H2,1-6H3/b20-10-
• InChIKey: JQTATGPAKLXPCI-JMIUGGIZSA-N
• XLogP: 1.99
• TPSA: 153.20 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	1.99
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 [3,4,5-triacetyloxy-6-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (CID 5477009) is [3,4,5-triacetyloxy-6-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [3,4,5-triacetyloxy-6-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate is COc1ccc(OC)c(/C=C2\SC(=S)N(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C2=O)c1.

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

The InChIKey is JQTATGPAKLXPCI-JMIUGGIZSA-N. The full InChI is InChI=1S/C26H29NO12S2/c1-12(28)35-11-19-21(36-13(2)29)22(37-14(3)30)23(38-15(4)31)25(39-19)27-24(32)20(41-26(27)40)10-16-9-17(33-5)7-8-18(16)34-6/h7-10,19,21-23,25H,11H2,1-6H3/b20-10-.

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

[3,4,5-triacetyloxy-6-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate has a molecular weight of 611.65 g/mol, XLogP of 1.99, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 5477009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).