2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione

C25H21N3O5S — CID 69438229

IUPAC2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
SMILESCC(C)Oc1cccc(Oc2ncc(-c3cc(C(C)N4C(=O)c5ccccc5C4=O)on3)s2)c1
InChIInChI=1S/C25H21N3O5S/c1-14(2)31-16-7-6-8-17(11-16)32-25-26-13-22(34-25)20-12-21(33-27-20)15(3)28-23(29)18-9-4-5-10-19(18)24(28)30/h4-15H,1-3H3
InChIKeyAPDVMPFUPRQSNE-UHFFFAOYSA-N
MW475.53 g/mol
LogP5.73
Rot. Bonds7

About 2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione

2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 69438229) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID69438229
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
SMILESCC(C)Oc1cccc(Oc2ncc(-c3cc(C(C)N4C(=O)c5ccccc5C4=O)on3)s2)c1
InChIInChI=1S/C25H21N3O5S/c1-14(2)31-16-7-6-8-17(11-16)32-25-26-13-22(34-25)20-12-21(33-27-20)15(3)28-23(29)18-9-4-5-10-19(18)24(28)30/h4-15H,1-3H3
InChIKeyAPDVMPFUPRQSNE-UHFFFAOYSA-N
XLogP5.73
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione (CID 69438229) is 2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione is CC(C)Oc1cccc(Oc2ncc(-c3cc(C(C)N4C(=O)c5ccccc5C4=O)on3)s2)c1.
What is the InChIKey of 2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is APDVMPFUPRQSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-14(2)31-16-7-6-8-17(11-16)32-25-26-13-22(34-25)20-12-21(33-27-20)15(3)28-23(29)18-9-4-5-10-19(18)24(28)30/h4-15H,1-3H3.
What are the key properties of 2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 475.53 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2-(3-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 69438229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).