[(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate

C17H23NO10S2 — CID 135074281

IUPAC[(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1NC(=S)SC1OC(C)=O
InChIInChI=1S/C17H23NO10S2/c1-7(19)24-6-12(25-8(2)20)14(26-9(3)21)15(27-10(4)22)13-16(28-11(5)23)30-17(29)18-13/h12-16H,6H2,1-5H3,(H,18,29)/t12-,13?,14+,15+,16?/m1/s1
InChIKeyWWKXIHPBFLHYGD-BXWNGRNFSA-N
MW465.50 g/mol
LogP0.22
Rot. Bonds9

About [(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate

[(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate (PubChem CID 135074281) has the molecular formula C17H23NO10S2 and a molecular weight of 465.50 g/mol. Its IUPAC name is [(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate
PubChem CID135074281
Molecular FormulaC17H23NO10S2
Molecular Weight465.50 g/mol
Exact Mass465.08
IUPAC Name[(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1NC(=S)SC1OC(C)=O
InChIInChI=1S/C17H23NO10S2/c1-7(19)24-6-12(25-8(2)20)14(26-9(3)21)15(27-10(4)22)13-16(28-11(5)23)30-17(29)18-13/h12-16H,6H2,1-5H3,(H,18,29)/t12-,13?,14+,15+,16?/m1/s1
InChIKeyWWKXIHPBFLHYGD-BXWNGRNFSA-N
XLogP0.22
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate?
The IUPAC name of [(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate (CID 135074281) is [(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate.
What is the SMILES notation for [(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate?
The canonical SMILES for [(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1NC(=S)SC1OC(C)=O.
What is the InChIKey of [(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate?
The InChIKey is WWKXIHPBFLHYGD-BXWNGRNFSA-N. The full InChI is InChI=1S/C17H23NO10S2/c1-7(19)24-6-12(25-8(2)20)14(26-9(3)21)15(27-10(4)22)13-16(28-11(5)23)30-17(29)18-13/h12-16H,6H2,1-5H3,(H,18,29)/t12-,13?,14+,15+,16?/m1/s1.
What are the key properties of [(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate?
[(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate has a molecular weight of 465.50 g/mol, XLogP of 0.22, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2,3,4-triacetyloxy-4-(5-acetyloxy-2-sulfanylidene-1,3-thiazolidin-4-yl)butyl] acetate is sourced from PubChem (CID 135074281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).