2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione

C24H20N4O5S — CID 69435327

IUPAC2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
SMILESCC(C)Oc1ccc(Oc2ncc(-c3noc(C(C)N4C(=O)c5ccccc5C4=O)n3)s2)cc1
InChIInChI=1S/C24H20N4O5S/c1-13(2)31-15-8-10-16(11-9-15)32-24-25-12-19(34-24)20-26-21(33-27-20)14(3)28-22(29)17-6-4-5-7-18(17)23(28)30/h4-14H,1-3H3
InChIKeyZDVHOQOITHGATH-UHFFFAOYSA-N
MW476.51 g/mol
LogP5.13
Rot. Bonds7

About 2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione

2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 69435327) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID69435327
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
SMILESCC(C)Oc1ccc(Oc2ncc(-c3noc(C(C)N4C(=O)c5ccccc5C4=O)n3)s2)cc1
InChIInChI=1S/C24H20N4O5S/c1-13(2)31-15-8-10-16(11-9-15)32-24-25-12-19(34-24)20-26-21(33-27-20)14(3)28-22(29)17-6-4-5-7-18(17)23(28)30/h4-14H,1-3H3
InChIKeyZDVHOQOITHGATH-UHFFFAOYSA-N
XLogP5.13
TPSA107.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione (CID 69435327) is 2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione is CC(C)Oc1ccc(Oc2ncc(-c3noc(C(C)N4C(=O)c5ccccc5C4=O)n3)s2)cc1.
What is the InChIKey of 2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is ZDVHOQOITHGATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-13(2)31-15-8-10-16(11-9-15)32-24-25-12-19(34-24)20-26-21(33-27-20)14(3)28-22(29)17-6-4-5-7-18(17)23(28)30/h4-14H,1-3H3.
What are the key properties of 2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione?
2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 476.51 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 69435327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).