(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one

C33H39NO3S2Si — CID 164550791

IUPAC(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one
SMILESCC(C)(C)[Si](OCC/C=C/[C@@H](O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H39NO3S2Si/c1-33(2,3)40(29-18-9-5-10-19-29,30-20-11-6-12-21-30)37-22-14-13-17-28(35)24-31(36)34-27(25-39-32(34)38)23-26-15-7-4-8-16-26/h4-13,15-21,27-28,35H,14,22-25H2,1-3H3/b17-13+/t27-,28-/m1/s1
InChIKeyVCEUTWDEOWSHQE-IDNKZKLPSA-N
MW589.90 g/mol
LogP5.73
Rot. Bonds11

About (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one

(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one (PubChem CID 164550791) has the molecular formula C33H39NO3S2Si and a molecular weight of 589.90 g/mol. Its IUPAC name is (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one.

Molecular Properties

Compound Name(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one
PubChem CID164550791
Molecular FormulaC33H39NO3S2Si
Molecular Weight589.90 g/mol
Exact Mass589.21
IUPAC Name(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one
SMILESCC(C)(C)[Si](OCC/C=C/[C@@H](O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H39NO3S2Si/c1-33(2,3)40(29-18-9-5-10-19-29,30-20-11-6-12-21-30)37-22-14-13-17-28(35)24-31(36)34-27(25-39-32(34)38)23-26-15-7-4-8-16-26/h4-13,15-21,27-28,35H,14,22-25H2,1-3H3/b17-13+/t27-,28-/m1/s1
InChIKeyVCEUTWDEOWSHQE-IDNKZKLPSA-N
XLogP5.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.90
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one?
The IUPAC name of (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one (CID 164550791) is (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one.
What is the SMILES notation for (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one?
The canonical SMILES for (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one is CC(C)(C)[Si](OCC/C=C/[C@@H](O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one?
The InChIKey is VCEUTWDEOWSHQE-IDNKZKLPSA-N. The full InChI is InChI=1S/C33H39NO3S2Si/c1-33(2,3)40(29-18-9-5-10-19-29,30-20-11-6-12-21-30)37-22-14-13-17-28(35)24-31(36)34-27(25-39-32(34)38)23-26-15-7-4-8-16-26/h4-13,15-21,27-28,35H,14,22-25H2,1-3H3/b17-13+/t27-,28-/m1/s1.
What are the key properties of (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one?
(E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one has a molecular weight of 589.90 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyhept-4-en-1-one is sourced from PubChem (CID 164550791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).