3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol

C22H19N3O3S — CID 141193972

IUPAC3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol
SMILESCC(c1cc(-c2cnc(Oc3cccc(O)c3)s2)no1)N1Cc2ccccc2C1
InChIInChI=1S/C22H19N3O3S/c1-14(25-12-15-5-2-3-6-16(15)13-25)20-10-19(24-28-20)21-11-23-22(29-21)27-18-8-4-7-17(26)9-18/h2-11,14,26H,12-13H2,1H3
InChIKeyCXIPVQNIGBKFBF-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.37
Rot. Bonds5

About 3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol

3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol (PubChem CID 141193972) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol.

Molecular Properties

Compound Name3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol
PubChem CID141193972
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol
SMILESCC(c1cc(-c2cnc(Oc3cccc(O)c3)s2)no1)N1Cc2ccccc2C1
InChIInChI=1S/C22H19N3O3S/c1-14(25-12-15-5-2-3-6-16(15)13-25)20-10-19(24-28-20)21-11-23-22(29-21)27-18-8-4-7-17(26)9-18/h2-11,14,26H,12-13H2,1H3
InChIKeyCXIPVQNIGBKFBF-UHFFFAOYSA-N
XLogP5.37
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol?
The IUPAC name of 3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol (CID 141193972) is 3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol.
What is the SMILES notation for 3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol?
The canonical SMILES for 3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol is CC(c1cc(-c2cnc(Oc3cccc(O)c3)s2)no1)N1Cc2ccccc2C1.
What is the InChIKey of 3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol?
The InChIKey is CXIPVQNIGBKFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14(25-12-15-5-2-3-6-16(15)13-25)20-10-19(24-28-20)21-11-23-22(29-21)27-18-8-4-7-17(26)9-18/h2-11,14,26H,12-13H2,1H3.
What are the key properties of 3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol?
3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol has a molecular weight of 405.48 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-[1-(1,3-dihydroisoindol-2-yl)ethyl]-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxy]phenol is sourced from PubChem (CID 141193972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).