(4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid

C30H39NO4S2Si — CID 91562277

About (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid

(4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid (PubChem CID 91562277) has the molecular formula C30H39NO4S2Si and a molecular weight of 569.87 g/mol. Its IUPAC name is (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid.

Molecular Properties

• Compound Name: (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid
• PubChem CID: 91562277
• Molecular Formula: C30H39NO4S2Si
• Molecular Weight: 569.87 g/mol
• Exact Mass: 569.21
• IUPAC Name: (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@H](C=CC(=O)O)[C@H](CCc1ccccc1)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C30H39NO4S2Si/c1-30(2,3)38(4,5)35-26(18-19-27(32)33)25(17-16-22-12-8-6-9-13-22)28(34)31-24(21-37-29(31)36)20-23-14-10-7-11-15-23/h6-15,18-19,24-26H,16-17,20-21H2,1-5H3,(H,32,33)/t24-,25-,26+/m0/s1
• InChIKey: BELISGWBHCZXSD-KKUQBAQOSA-N
• XLogP: 6.74
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.87
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid?

The IUPAC name of (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid (CID 91562277) is (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid.

What is the SMILES notation for (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid?

The canonical SMILES for (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid is CC(C)(C)[Si](C)(C)O[C@H](C=CC(=O)O)[C@H](CCc1ccccc1)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.

What is the InChIKey of (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid?

The InChIKey is BELISGWBHCZXSD-KKUQBAQOSA-N. The full InChI is InChI=1S/C30H39NO4S2Si/c1-30(2,3)38(4,5)35-26(18-19-27(32)33)25(17-16-22-12-8-6-9-13-22)28(34)31-24(21-37-29(31)36)20-23-14-10-7-11-15-23/h6-15,18-19,24-26H,16-17,20-21H2,1-5H3,(H,32,33)/t24-,25-,26+/m0/s1.

What are the key properties of (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid?

(4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid has a molecular weight of 569.87 g/mol, XLogP of 6.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidine-3-carbonyl]-4-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-2-enoic acid is sourced from PubChem (CID 91562277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).