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

C23H37NO3S2Si — CID 134842668

IUPAC(3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one
SMILESCC[C@H](C[C@@H](O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H37NO3S2Si/c1-7-20(27-30(5,6)23(2,3)4)14-19(25)15-21(26)24-18(16-29-22(24)28)13-17-11-9-8-10-12-17/h8-12,18-20,25H,7,13-16H2,1-6H3/t18-,19-,20-/m1/s1
InChIKeyZLNSOMKUOOGECP-VAMGGRTRSA-N
MW467.77 g/mol
LogP5.40
Rot. Bonds9

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

(3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one (PubChem CID 134842668) has the molecular formula C23H37NO3S2Si and a molecular weight of 467.77 g/mol. Its IUPAC name is (3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one.

Molecular Properties

Compound Name(3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one
PubChem CID134842668
Molecular FormulaC23H37NO3S2Si
Molecular Weight467.77 g/mol
Exact Mass467.20
IUPAC Name(3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one
SMILESCC[C@H](C[C@@H](O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H37NO3S2Si/c1-7-20(27-30(5,6)23(2,3)4)14-19(25)15-21(26)24-18(16-29-22(24)28)13-17-11-9-8-10-12-17/h8-12,18-20,25H,7,13-16H2,1-6H3/t18-,19-,20-/m1/s1
InChIKeyZLNSOMKUOOGECP-VAMGGRTRSA-N
XLogP5.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.77
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one?
The IUPAC name of (3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one (CID 134842668) is (3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one.
What is the SMILES notation for (3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one?
The canonical SMILES for (3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one is CC[C@H](C[C@@H](O)CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one?
The InChIKey is ZLNSOMKUOOGECP-VAMGGRTRSA-N. The full InChI is InChI=1S/C23H37NO3S2Si/c1-7-20(27-30(5,6)23(2,3)4)14-19(25)15-21(26)24-18(16-29-22(24)28)13-17-11-9-8-10-12-17/h8-12,18-20,25H,7,13-16H2,1-6H3/t18-,19-,20-/m1/s1.
What are the key properties of (3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one?
(3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one has a molecular weight of 467.77 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptan-1-one is sourced from PubChem (CID 134842668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).