(3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one

C29H41NO3S2Si — CID 71609021

IUPAC(3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one
SMILESCO[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C29H41NO3S2Si/c1-22(2)26-21-35-28(34)30(26)27(31)20-23(32-6)14-13-19-33-36(29(3,4)5,24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,22-23,26H,13-14,19-21H2,1-6H3/t23-,26+/m0/s1
InChIKeyZMGMFIDEPAXEBF-JYFHCDHNSA-N
MW543.87 g/mol
LogP5.63
Rot. Bonds11

About (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one

(3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one (PubChem CID 71609021) has the molecular formula C29H41NO3S2Si and a molecular weight of 543.87 g/mol. Its IUPAC name is (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one.

Molecular Properties

Compound Name(3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one
PubChem CID71609021
Molecular FormulaC29H41NO3S2Si
Molecular Weight543.87 g/mol
Exact Mass543.23
IUPAC Name(3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one
SMILESCO[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C29H41NO3S2Si/c1-22(2)26-21-35-28(34)30(26)27(31)20-23(32-6)14-13-19-33-36(29(3,4)5,24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,22-23,26H,13-14,19-21H2,1-6H3/t23-,26+/m0/s1
InChIKeyZMGMFIDEPAXEBF-JYFHCDHNSA-N
XLogP5.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.87
LogP ≤ 55.63
H-Bond Donors ≤ 50
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one?
The IUPAC name of (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one (CID 71609021) is (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one.
What is the SMILES notation for (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one?
The canonical SMILES for (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one is CO[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)N1C(=S)SC[C@@H]1C(C)C.
What is the InChIKey of (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one?
The InChIKey is ZMGMFIDEPAXEBF-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H41NO3S2Si/c1-22(2)26-21-35-28(34)30(26)27(31)20-23(32-6)14-13-19-33-36(29(3,4)5,24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,22-23,26H,13-14,19-21H2,1-6H3/t23-,26+/m0/s1.
What are the key properties of (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one?
(3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one has a molecular weight of 543.87 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]hexan-1-one is sourced from PubChem (CID 71609021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).