[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate

C27H41NO4S2Si — CID 25001340

IUPAC[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C)CC[C@@H](CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H41NO4S2Si/c1-20(15-16-31-21(2)29)13-14-24(32-35(6,7)27(3,4)5)18-25(30)28-23(19-34-26(28)33)17-22-11-9-8-10-12-22/h8-12,15,23-24H,13-14,16-19H2,1-7H3/b20-15-/t23-,24-/m0/s1
InChIKeyRSNLMTOIPTZXTG-RGXSRSEKSA-N
MW535.85 g/mol
LogP6.53
Rot. Bonds11

About [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate

[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate (PubChem CID 25001340) has the molecular formula C27H41NO4S2Si and a molecular weight of 535.85 g/mol. Its IUPAC name is [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate.

Molecular Properties

Compound Name[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate
PubChem CID25001340
Molecular FormulaC27H41NO4S2Si
Molecular Weight535.85 g/mol
Exact Mass535.22
IUPAC Name[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C)CC[C@@H](CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H41NO4S2Si/c1-20(15-16-31-21(2)29)13-14-24(32-35(6,7)27(3,4)5)18-25(30)28-23(19-34-26(28)33)17-22-11-9-8-10-12-22/h8-12,15,23-24H,13-14,16-19H2,1-7H3/b20-15-/t23-,24-/m0/s1
InChIKeyRSNLMTOIPTZXTG-RGXSRSEKSA-N
XLogP6.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.85
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate?
The IUPAC name of [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate (CID 25001340) is [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate.
What is the SMILES notation for [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate?
The canonical SMILES for [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate is CC(=O)OC/C=C(/C)CC[C@@H](CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate?
The InChIKey is RSNLMTOIPTZXTG-RGXSRSEKSA-N. The full InChI is InChI=1S/C27H41NO4S2Si/c1-20(15-16-31-21(2)29)13-14-24(32-35(6,7)27(3,4)5)18-25(30)28-23(19-34-26(28)33)17-22-11-9-8-10-12-22/h8-12,15,23-24H,13-14,16-19H2,1-7H3/b20-15-/t23-,24-/m0/s1.
What are the key properties of [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate?
[(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate has a molecular weight of 535.85 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,6S)-8-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-8-oxooct-2-enyl] acetate is sourced from PubChem (CID 25001340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).