(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one

C19H35NO2S2Si — CID 154402772

IUPAC(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one
SMILESC/C=C(/C)[C@@H](CC(=O)N1C(=S)SC[C@@H]1C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H35NO2S2Si/c1-10-14(4)16(22-25(8,9)19(5,6)7)11-17(21)20-15(13(2)3)12-24-18(20)23/h10,13,15-16H,11-12H2,1-9H3/b14-10-/t15-,16-/m1/s1
InChIKeyKOMAPKMHSAIYEC-LDXCAOIPSA-N
MW401.71 g/mol
LogP5.62
Rot. Bonds6

About (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one

(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one (PubChem CID 154402772) has the molecular formula C19H35NO2S2Si and a molecular weight of 401.71 g/mol. Its IUPAC name is (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one.

Molecular Properties

Compound Name(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one
PubChem CID154402772
Molecular FormulaC19H35NO2S2Si
Molecular Weight401.71 g/mol
Exact Mass401.19
IUPAC Name(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one
SMILESC/C=C(/C)[C@@H](CC(=O)N1C(=S)SC[C@@H]1C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H35NO2S2Si/c1-10-14(4)16(22-25(8,9)19(5,6)7)11-17(21)20-15(13(2)3)12-24-18(20)23/h10,13,15-16H,11-12H2,1-9H3/b14-10-/t15-,16-/m1/s1
InChIKeyKOMAPKMHSAIYEC-LDXCAOIPSA-N
XLogP5.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.71
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one?
The IUPAC name of (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one (CID 154402772) is (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one.
What is the SMILES notation for (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one?
The canonical SMILES for (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one is C/C=C(/C)[C@@H](CC(=O)N1C(=S)SC[C@@H]1C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one?
The InChIKey is KOMAPKMHSAIYEC-LDXCAOIPSA-N. The full InChI is InChI=1S/C19H35NO2S2Si/c1-10-14(4)16(22-25(8,9)19(5,6)7)11-17(21)20-15(13(2)3)12-24-18(20)23/h10,13,15-16H,11-12H2,1-9H3/b14-10-/t15-,16-/m1/s1.
What are the key properties of (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one?
(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one has a molecular weight of 401.71 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hex-4-en-1-one is sourced from PubChem (CID 154402772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).