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

C28H32BrClFN3O5S — CID 67544291

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

tert-butyl (4S)-4-[[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67544291) has the molecular formula C28H32BrClFN3O5S and a molecular weight of 657.00 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 67544291
• Molecular Formula: C28H32BrClFN3O5S
• Molecular Weight: 657.00 g/mol
• Exact Mass: 655.09
• IUPAC Name: tert-butyl (4S)-4-[[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H]4COC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)cc1Br
• InChI: InChI=1S/C28H32BrClFN3O5S/c1-15(2)38-22-9-8-16(10-19(22)29)24-32-33-25(40-24)18-11-21(31)23(12-20(18)30)36-13-17-14-37-28(6,7)34(17)26(35)39-27(3,4)5/h8-12,15,17H,13-14H2,1-7H3/t17-/m0/s1
• InChIKey: DIKREXRYKHZSLR-KRWDZBQOSA-N
• XLogP: 7.97
• TPSA: 83.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.00
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S)-4-[[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67544291) is tert-butyl (4S)-4-[[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

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

The canonical SMILES for tert-butyl (4S)-4-[[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H]4COC(C)(C)N4C(=O)OC(C)(C)C)cc3Cl)s2)cc1Br.

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

The InChIKey is DIKREXRYKHZSLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32BrClFN3O5S/c1-15(2)38-22-9-8-16(10-19(22)29)24-32-33-25(40-24)18-11-21(31)23(12-20(18)30)36-13-17-14-37-28(6,7)34(17)26(35)39-27(3,4)5/h8-12,15,17H,13-14H2,1-7H3/t17-/m0/s1.

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

tert-butyl (4S)-4-[[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 657.00 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67544291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).