(E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one

C35H53NO3S2Si2 — CID 134837155

About (E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one

(E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one (PubChem CID 134837155) has the molecular formula C35H53NO3S2Si2 and a molecular weight of 656.12 g/mol. Its IUPAC name is (E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one.

Molecular Properties

• Compound Name: (E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one
• PubChem CID: 134837155
• Molecular Formula: C35H53NO3S2Si2
• Molecular Weight: 656.12 g/mol
• Exact Mass: 655.30
• IUPAC Name: (E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1)C[C@H](/C=C/c1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C35H53NO3S2Si2/c1-34(2,3)42(7,8)38-30(22-21-27-17-13-11-14-18-27)24-31(39-43(9,10)35(4,5)6)25-32(37)36-29(26-41-33(36)40)23-28-19-15-12-16-20-28/h11-22,29-31H,23-26H2,1-10H3/b22-21+/t29-,30+,31-/m1/s1
• InChIKey: XBSMCGOTVJVCRZ-CKGKMZJQSA-N
• XLogP: 9.73
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.12
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one?

The IUPAC name of (E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one (CID 134837155) is (E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one.

What is the SMILES notation for (E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one?

The canonical SMILES for (E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H](CC(=O)N1C(=S)SC[C@H]1Cc1ccccc1)C[C@H](/C=C/c1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one?

The InChIKey is XBSMCGOTVJVCRZ-CKGKMZJQSA-N. The full InChI is InChI=1S/C35H53NO3S2Si2/c1-34(2,3)42(7,8)38-30(22-21-27-17-13-11-14-18-27)24-31(39-43(9,10)35(4,5)6)25-32(37)36-29(26-41-33(36)40)23-28-19-15-12-16-20-28/h11-22,29-31H,23-26H2,1-10H3/b22-21+/t29-,30+,31-/m1/s1.

What are the key properties of (E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one?

(E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one has a molecular weight of 656.12 g/mol, XLogP of 9.73, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5R)-1-[(4R)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylhept-6-en-1-one is sourced from PubChem (CID 134837155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).