tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H25Br2ClFN3O4S — CID 67546012

About tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67546012) has the molecular formula C25H25Br2ClFN3O4S and a molecular weight of 677.82 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 67546012
• Molecular Formula: C25H25Br2ClFN3O4S
• Molecular Weight: 677.82 g/mol
• Exact Mass: 674.96
• IUPAC Name: tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H](COc2cc(Cl)c(-c3nnc(-c4cc(Br)cc(Br)c4)s3)cc2F)COC1(C)C
• InChI: InChI=1S/C25H25Br2ClFN3O4S/c1-24(2,3)36-23(33)32-16(12-35-25(32,4)5)11-34-20-10-18(28)17(9-19(20)29)22-31-30-21(37-22)13-6-14(26)8-15(27)7-13/h6-10,16H,11-12H2,1-5H3/t16-/m0/s1
• InChIKey: GUUJUCFBKFPDKL-INIZCTEOSA-N
• XLogP: 7.94
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.82
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67546012) is tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](COc2cc(Cl)c(-c3nnc(-c4cc(Br)cc(Br)c4)s3)cc2F)COC1(C)C.

What is the InChIKey of tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is GUUJUCFBKFPDKL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25Br2ClFN3O4S/c1-24(2,3)36-23(33)32-16(12-35-25(32,4)5)11-34-20-10-18(28)17(9-19(20)29)22-31-30-21(37-22)13-6-14(26)8-15(27)7-13/h6-10,16H,11-12H2,1-5H3/t16-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 677.82 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[5-chloro-4-[5-(3,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67546012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).