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

C17H13BrN2O4S — CID 126394762

IUPACS-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate
SMILESCOc1ccc(Cc2nnc(SC(=O)c3cc(Br)ccc3O)o2)cc1
InChIInChI=1S/C17H13BrN2O4S/c1-23-12-5-2-10(3-6-12)8-15-19-20-17(24-15)25-16(22)13-9-11(18)4-7-14(13)21/h2-7,9,21H,8H2,1H3
InChIKeyCARQPGZSWOFCNW-UHFFFAOYSA-N
MW421.27 g/mol
LogP4.07
Rot. Bonds5

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

S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate (PubChem CID 126394762) has the molecular formula C17H13BrN2O4S and a molecular weight of 421.27 g/mol. Its IUPAC name is S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate.

Molecular Properties

Compound NameS-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate
PubChem CID126394762
Molecular FormulaC17H13BrN2O4S
Molecular Weight421.27 g/mol
Exact Mass419.98
IUPAC NameS-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate
SMILESCOc1ccc(Cc2nnc(SC(=O)c3cc(Br)ccc3O)o2)cc1
InChIInChI=1S/C17H13BrN2O4S/c1-23-12-5-2-10(3-6-12)8-15-19-20-17(24-15)25-16(22)13-9-11(18)4-7-14(13)21/h2-7,9,21H,8H2,1H3
InChIKeyCARQPGZSWOFCNW-UHFFFAOYSA-N
XLogP4.07
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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] 4-bromobenzenecarbothioate
CID 126395773
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
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788
1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8505990
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
CID 9457495
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5096860
2-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynylsulfanyl)-1,3,4-oxadiazole
CID 134065469
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236207

Frequently Asked Questions

What is the IUPAC name of S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate?
The IUPAC name of S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate (CID 126394762) is S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate.
What is the SMILES notation for S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate?
The canonical SMILES for S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate is COc1ccc(Cc2nnc(SC(=O)c3cc(Br)ccc3O)o2)cc1.
What is the InChIKey of S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate?
The InChIKey is CARQPGZSWOFCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4S/c1-23-12-5-2-10(3-6-12)8-15-19-20-17(24-15)25-16(22)13-9-11(18)4-7-14(13)21/h2-7,9,21H,8H2,1H3.
What are the key properties of S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate?
S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate has a molecular weight of 421.27 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl] 5-bromo-2-hydroxybenzenecarbothioate is sourced from PubChem (CID 126394762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).