(E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one

C27H35NO2S2Si — CID 134837154

IUPAC(E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](/C=C/c1ccccc1)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H35NO2S2Si/c1-27(2,3)33(4,5)30-24(17-16-21-12-8-6-9-13-21)19-25(29)28-23(20-32-26(28)31)18-22-14-10-7-11-15-22/h6-17,23-24H,18-20H2,1-5H3/b17-16+/t23-,24-/m0/s1
InChIKeyUMAQFXKCVBXCND-HECZBFAXSA-N
MW497.80 g/mol
LogP6.95
Rot. Bonds8

About (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one

(E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one (PubChem CID 134837154) has the molecular formula C27H35NO2S2Si and a molecular weight of 497.80 g/mol. Its IUPAC name is (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one.

Molecular Properties

Compound Name(E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one
PubChem CID134837154
Molecular FormulaC27H35NO2S2Si
Molecular Weight497.80 g/mol
Exact Mass497.19
IUPAC Name(E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H](/C=C/c1ccccc1)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H35NO2S2Si/c1-27(2,3)33(4,5)30-24(17-16-21-12-8-6-9-13-21)19-25(29)28-23(20-32-26(28)31)18-22-14-10-7-11-15-22/h6-17,23-24H,18-20H2,1-5H3/b17-16+/t23-,24-/m0/s1
InChIKeyUMAQFXKCVBXCND-HECZBFAXSA-N
XLogP6.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.80
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one?
The IUPAC name of (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one (CID 134837154) is (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one.
What is the SMILES notation for (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one?
The canonical SMILES for (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H](/C=C/c1ccccc1)CC(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one?
The InChIKey is UMAQFXKCVBXCND-HECZBFAXSA-N. The full InChI is InChI=1S/C27H35NO2S2Si/c1-27(2,3)33(4,5)30-24(17-16-21-12-8-6-9-13-21)19-25(29)28-23(20-32-26(28)31)18-22-14-10-7-11-15-22/h6-17,23-24H,18-20H2,1-5H3/b17-16+/t23-,24-/m0/s1.
What are the key properties of (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one?
(E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one has a molecular weight of 497.80 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-4-en-1-one is sourced from PubChem (CID 134837154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).