2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione

C26H22ClN3O5S — CID 69439042

IUPAC2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
SMILESCC(C)COc1ccc(Oc2ncc(-c3cc(C(C)N4C(=O)c5ccccc5C4=O)on3)s2)c(Cl)c1
InChIInChI=1S/C26H22ClN3O5S/c1-14(2)13-33-16-8-9-21(19(27)10-16)34-26-28-12-23(36-26)20-11-22(35-29-20)15(3)30-24(31)17-6-4-5-7-18(17)25(30)32/h4-12,14-15H,13H2,1-3H3
InChIKeyBWROJPFENPDDEM-UHFFFAOYSA-N
MW524.00 g/mol
LogP6.64
Rot. Bonds8

About 2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione

2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 69439042) has the molecular formula C26H22ClN3O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is 2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID69439042
Molecular FormulaC26H22ClN3O5S
Molecular Weight524.00 g/mol
Exact Mass523.10
IUPAC Name2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
SMILESCC(C)COc1ccc(Oc2ncc(-c3cc(C(C)N4C(=O)c5ccccc5C4=O)on3)s2)c(Cl)c1
InChIInChI=1S/C26H22ClN3O5S/c1-14(2)13-33-16-8-9-21(19(27)10-16)34-26-28-12-23(36-26)20-11-22(35-29-20)15(3)30-24(31)17-6-4-5-7-18(17)25(30)32/h4-12,14-15H,13H2,1-3H3
InChIKeyBWROJPFENPDDEM-UHFFFAOYSA-N
XLogP6.64
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 56.64
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-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione (CID 69439042) is 2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-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-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione is CC(C)COc1ccc(Oc2ncc(-c3cc(C(C)N4C(=O)c5ccccc5C4=O)on3)s2)c(Cl)c1.
What is the InChIKey of 2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is BWROJPFENPDDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5S/c1-14(2)13-33-16-8-9-21(19(27)10-16)34-26-28-12-23(36-26)20-11-22(35-29-20)15(3)30-24(31)17-6-4-5-7-18(17)25(30)32/h4-12,14-15H,13H2,1-3H3.
What are the key properties of 2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione?
2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 524.00 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 69439042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).