3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde

C21H17N3O4S — CID 91248560

IUPAC3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde
SMILESCCSC(c1nnc(-c2ccc(-c3cc(C=O)on3)cc2)o1)c1ccccc1O
InChIInChI=1S/C21H17N3O4S/c1-2-29-19(16-5-3-4-6-18(16)26)21-23-22-20(27-21)14-9-7-13(8-10-14)17-11-15(12-25)28-24-17/h3-12,19,26H,2H2,1H3
InChIKeyPXDZQAOCBLCJJL-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.75
Rot. Bonds7

About 3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde

3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde (PubChem CID 91248560) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde
PubChem CID91248560
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde
SMILESCCSC(c1nnc(-c2ccc(-c3cc(C=O)on3)cc2)o1)c1ccccc1O
InChIInChI=1S/C21H17N3O4S/c1-2-29-19(16-5-3-4-6-18(16)26)21-23-22-20(27-21)14-9-7-13(8-10-14)17-11-15(12-25)28-24-17/h3-12,19,26H,2H2,1H3
InChIKeyPXDZQAOCBLCJJL-UHFFFAOYSA-N
XLogP4.75
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol
CID 91038139
N-[3-(dimethylamino)propyl]-2-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 90785555
bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate
CID 91098135
(E)-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pent-1-en-3-one
CID 154926197
(E)-1-(3-phenyl-1,2-oxazol-5-yl)pent-1-en-3-one
CID 154926167
[3-methyl-5-(4-phenylphenyl)-1,2-oxazol-4-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanol
CID 123274472
3-(aminomethyl)-N-methylcyclobutan-1-amine;3-phenyl-1,2-oxazole-5-carbaldehyde
CID 145111341
2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78807783
3-(4-methoxyphenyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-5-carboxamide
CID 46978542
5-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxybenzamide
CID 22434124
5-chloro-N-[(S)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxybenzamide
CID 92700778
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(2-propan-2-ylphenoxy)acetate
CID 43031824

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde?
The IUPAC name of 3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde (CID 91248560) is 3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde.
What is the SMILES notation for 3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde?
The canonical SMILES for 3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde is CCSC(c1nnc(-c2ccc(-c3cc(C=O)on3)cc2)o1)c1ccccc1O.
What is the InChIKey of 3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde?
The InChIKey is PXDZQAOCBLCJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-2-29-19(16-5-3-4-6-18(16)26)21-23-22-20(27-21)14-9-7-13(8-10-14)17-11-15(12-25)28-24-17/h3-12,19,26H,2H2,1H3.
What are the key properties of 3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde?
3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde has a molecular weight of 407.45 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 91248560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).