tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C19H24BrN3O3S — CID 69187874

IUPACtert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(C)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C19H24BrN3O3S/c1-17(2,3)26-16(24)23-18(4,5)25-11-19(23,6)15-22-21-14(27-15)12-7-9-13(20)10-8-12/h7-10H,11H2,1-6H3/t19-/m1/s1
InChIKeyGHDAAOXJUJHVHD-LJQANCHMSA-N
MW454.39 g/mol
LogP5.19
Rot. Bonds2

About tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 69187874) has the molecular formula C19H24BrN3O3S and a molecular weight of 454.39 g/mol. Its IUPAC name is tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID69187874
Molecular FormulaC19H24BrN3O3S
Molecular Weight454.39 g/mol
Exact Mass453.07
IUPAC Nametert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(C)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C19H24BrN3O3S/c1-17(2,3)26-16(24)23-18(4,5)25-11-19(23,6)15-22-21-14(27-15)12-7-9-13(20)10-8-12/h7-10H,11H2,1-6H3/t19-/m1/s1
InChIKeyGHDAAOXJUJHVHD-LJQANCHMSA-N
XLogP5.19
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 69187871
Tert-butyl 4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 69189160
tert-butyl (4R)-4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 69189161
4-[5-(4-Bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69189513
Tert-butyl 2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 71085461
tert-butyl (4S)-4-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 143728089
tert-butyl (4S)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 143728098
tert-butyl (4S)-2,2,4-trimethyl-4-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 143728099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 69187874) is tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(C)c1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GHDAAOXJUJHVHD-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24BrN3O3S/c1-17(2,3)26-16(24)23-18(4,5)25-11-19(23,6)15-22-21-14(27-15)12-7-9-13(20)10-8-12/h7-10H,11H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 454.39 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 69187874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).