4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid

C14H15BrN2O3S — CID 115381971

IUPAC4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
SMILESCC(C)(C)c1nc(CSc2cc(Br)ccc2C(=O)O)no1
InChIInChI=1S/C14H15BrN2O3S/c1-14(2,3)13-16-11(17-20-13)7-21-10-6-8(15)4-5-9(10)12(18)19/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyPMNNPNIRROPCIG-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.12
Rot. Bonds4

About 4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid

4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid (PubChem CID 115381971) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is 4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
PubChem CID115381971
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
SMILESCC(C)(C)c1nc(CSc2cc(Br)ccc2C(=O)O)no1
InChIInChI=1S/C14H15BrN2O3S/c1-14(2,3)13-16-11(17-20-13)7-21-10-6-8(15)4-5-9(10)12(18)19/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyPMNNPNIRROPCIG-UHFFFAOYSA-N
XLogP4.12
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
CID 115382060
4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid
CID 113298431
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid
CID 115381966
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol
CID 104590238
4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
CID 115381742
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
CID 43352518
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79533353
4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid
CID 113298419

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid (CID 115381971) is 4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid is CC(C)(C)c1nc(CSc2cc(Br)ccc2C(=O)O)no1.
What is the InChIKey of 4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
The InChIKey is PMNNPNIRROPCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-14(2,3)13-16-11(17-20-13)7-21-10-6-8(15)4-5-9(10)12(18)19/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of 4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid has a molecular weight of 371.26 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 115381971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).