methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate

C27H21N3O4S — CID 58804882

IUPACmethyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2nnc(-c3cccc(-c4ncc(-c5ccc(OC)cc5)o4)c3)s2)cc1
InChIInChI=1S/C27H21N3O4S/c1-32-22-12-10-18(11-13-22)23-16-28-25(34-23)20-4-3-5-21(15-20)26-30-29-24(35-26)14-17-6-8-19(9-7-17)27(31)33-2/h3-13,15-16H,14H2,1-2H3
InChIKeyFEPGAQGHLOGQFO-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.91
Rot. Bonds7

About methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate

methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate (PubChem CID 58804882) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate
PubChem CID58804882
Molecular FormulaC27H21N3O4S
Molecular Weight483.55 g/mol
Exact Mass483.13
IUPAC Namemethyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2nnc(-c3cccc(-c4ncc(-c5ccc(OC)cc5)o4)c3)s2)cc1
InChIInChI=1S/C27H21N3O4S/c1-32-22-12-10-18(11-13-22)23-16-28-25(34-23)20-4-3-5-21(15-20)26-30-29-24(35-26)14-17-6-8-19(9-7-17)27(31)33-2/h3-13,15-16H,14H2,1-2H3
InChIKeyFEPGAQGHLOGQFO-UHFFFAOYSA-N
XLogP5.91
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate (CID 58804882) is methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate is COC(=O)c1ccc(Cc2nnc(-c3cccc(-c4ncc(-c5ccc(OC)cc5)o4)c3)s2)cc1.
What is the InChIKey of methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate?
The InChIKey is FEPGAQGHLOGQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c1-32-22-12-10-18(11-13-22)23-16-28-25(34-23)20-4-3-5-21(15-20)26-30-29-24(35-26)14-17-6-8-19(9-7-17)27(31)33-2/h3-13,15-16H,14H2,1-2H3.
What are the key properties of methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate?
methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate has a molecular weight of 483.55 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]benzoate is sourced from PubChem (CID 58804882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).