S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate

C17H13BrN2O3S — CID 126395773

IUPACS-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate
SMILESCOc1ccc(Cc2nnc(SC(=O)c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C17H13BrN2O3S/c1-22-14-8-2-11(3-9-14)10-15-19-20-17(23-15)24-16(21)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKeyIBLOUMPWUZJGMH-UHFFFAOYSA-N
MW405.27 g/mol
LogP4.36
Rot. Bonds5

About S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate

S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate (PubChem CID 126395773) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate.

Molecular Properties

Compound NameS-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate
PubChem CID126395773
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC NameS-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate
SMILESCOc1ccc(Cc2nnc(SC(=O)c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C17H13BrN2O3S/c1-22-14-8-2-11(3-9-14)10-15-19-20-17(23-15)24-16(21)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3
InChIKeyIBLOUMPWUZJGMH-UHFFFAOYSA-N
XLogP4.36
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate
CID 126394762
S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-(4-chlorophenyl)ethanethioate
CID 126395022
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
S-(5-benzyl-1,3,4-oxadiazol-2-yl) naphthalene-2-carbothioate
CID 4036671
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324
1-(4-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6958630
1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39922820
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
4-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7800905
2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole
CID 134065469

Frequently Asked Questions

What is the IUPAC name of S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate?
The IUPAC name of S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate (CID 126395773) is S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate.
What is the SMILES notation for S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate?
The canonical SMILES for S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate is COc1ccc(Cc2nnc(SC(=O)c3ccc(Br)cc3)o2)cc1.
What is the InChIKey of S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate?
The InChIKey is IBLOUMPWUZJGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c1-22-14-8-2-11(3-9-14)10-15-19-20-17(23-15)24-16(21)12-4-6-13(18)7-5-12/h2-9H,10H2,1H3.
What are the key properties of S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate?
S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate has a molecular weight of 405.27 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 4-bromobenzenecarbothioate is sourced from PubChem (CID 126395773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).