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

C23H17N3O5S — CID 69438051

IUPAC2-[1-[3-[2-(3-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
SMILESCOc1cccc(Oc2ncc(-c3cc(C(C)N4C(=O)c5ccccc5C4=O)on3)s2)c1
InChIInChI=1S/C23H17N3O5S/c1-13(26-21(27)16-8-3-4-9-17(16)22(26)28)19-11-18(25-31-19)20-12-24-23(32-20)30-15-7-5-6-14(10-15)29-2/h3-13H,1-2H3
InChIKeyRGKPMBHQJNKLEQ-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.96
Rot. Bonds6

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

2-[1-[3-[2-(3-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 69438051) has the molecular formula C23H17N3O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[1-[3-[2-(3-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[3-[2-(3-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID69438051
Molecular FormulaC23H17N3O5S
Molecular Weight447.47 g/mol
Exact Mass447.09
IUPAC Name2-[1-[3-[2-(3-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
SMILESCOc1cccc(Oc2ncc(-c3cc(C(C)N4C(=O)c5ccccc5C4=O)on3)s2)c1
InChIInChI=1S/C23H17N3O5S/c1-13(26-21(27)16-8-3-4-9-17(16)22(26)28)19-11-18(25-31-19)20-12-24-23(32-20)30-15-7-5-6-14(10-15)29-2/h3-13H,1-2H3
InChIKeyRGKPMBHQJNKLEQ-UHFFFAOYSA-N
XLogP4.96
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.96
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-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[3-[2-(3-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione (CID 69438051) is 2-[1-[3-[2-(3-methoxyphenoxy)-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-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[3-[2-(3-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione is COc1cccc(Oc2ncc(-c3cc(C(C)N4C(=O)c5ccccc5C4=O)on3)s2)c1.
What is the InChIKey of 2-[1-[3-[2-(3-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is RGKPMBHQJNKLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5S/c1-13(26-21(27)16-8-3-4-9-17(16)22(26)28)19-11-18(25-31-19)20-12-24-23(32-20)30-15-7-5-6-14(10-15)29-2/h3-13H,1-2H3.
What are the key properties of 2-[1-[3-[2-(3-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
2-[1-[3-[2-(3-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 447.47 g/mol, XLogP of 4.96, 6 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-methoxyphenoxy)-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 69438051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).