4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid

C15H16BrN3O3S — CID 69189513

IUPAC4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(C)(c2nnc(-c3ccc(Br)cc3)s2)N1C(=O)O
InChIInChI=1S/C15H16BrN3O3S/c1-14(2)19(13(20)21)15(3,8-22-14)12-18-17-11(23-12)9-4-6-10(16)7-5-9/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyCDYCJEFTEPOIPD-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.93
Rot. Bonds2

About 4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid

4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 69189513) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID69189513
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC Name4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(C)(c2nnc(-c3ccc(Br)cc3)s2)N1C(=O)O
InChIInChI=1S/C15H16BrN3O3S/c1-14(2)19(13(20)21)15(3,8-22-14)12-18-17-11(23-12)9-4-6-10(16)7-5-9/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyCDYCJEFTEPOIPD-UHFFFAOYSA-N
XLogP3.93
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid (CID 69189513) is 4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OCC(C)(c2nnc(-c3ccc(Br)cc3)s2)N1C(=O)O.
What is the InChIKey of 4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is CDYCJEFTEPOIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-14(2)19(13(20)21)15(3,8-22-14)12-18-17-11(23-12)9-4-6-10(16)7-5-9/h4-7H,8H2,1-3H3,(H,20,21).
What are the key properties of 4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid?
4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 398.28 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 69189513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).