5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C31H44N2O5S2Si2 — CID 123906909

About 5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 123906909) has the molecular formula C31H44N2O5S2Si2 and a molecular weight of 645.01 g/mol. Its IUPAC name is 5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
• PubChem CID: 123906909
• Molecular Formula: C31H44N2O5S2Si2
• Molecular Weight: 645.01 g/mol
• Exact Mass: 644.22
• IUPAC Name: 5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
• SMILES: Cc1oc(-c2ccccc2)nc1C(CCc1ccc(Cc2sc(=O)[nH]c2O)s1)(O[SiH](C)C(C)(C)C)O[SiH](C)C(C)(C)C
• InChI: InChI=1S/C31H44N2O5S2Si2/c1-20-25(32-27(36-20)21-13-11-10-12-14-21)31(37-41(8)29(2,3)4,38-42(9)30(5,6)7)18-17-22-15-16-23(39-22)19-24-26(34)33-28(35)40-24/h10-16,34,41-42H,17-19H2,1-9H3,(H,33,35)
• InChIKey: UUNNKBYGLAIYSP-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 97.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.01
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The IUPAC name of 5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 123906909) is 5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

What is the SMILES notation for 5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The canonical SMILES for 5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is Cc1oc(-c2ccccc2)nc1C(CCc1ccc(Cc2sc(=O)[nH]c2O)s1)(O[SiH](C)C(C)(C)C)O[SiH](C)C(C)(C)C.

What is the InChIKey of 5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The InChIKey is UUNNKBYGLAIYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5S2Si2/c1-20-25(32-27(36-20)21-13-11-10-12-14-21)31(37-41(8)29(2,3)4,38-42(9)30(5,6)7)18-17-22-15-16-23(39-22)19-24-26(34)33-28(35)40-24/h10-16,34,41-42H,17-19H2,1-9H3,(H,33,35).

What are the key properties of 5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?

5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 645.01 g/mol, XLogP of 7.88, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[3,3-bis[[tert-butyl(methyl)silyl]oxy]-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]thiophen-2-yl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 123906909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).