(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

C21H18N2O5S — CID 35463053

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)OCc1cc(-c3cccs3)on1)C2=O
InChIInChI=1S/C21H18N2O5S/c1-13-6-7-15-16(10-13)21(26)23(20(15)25)8-2-5-19(24)27-12-14-11-17(28-22-14)18-4-3-9-29-18/h3-4,6-7,9-11H,2,5,8,12H2,1H3
InChIKeyVZTJVJCAUDVTAT-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.83
Rot. Bonds7

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 35463053) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID35463053
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)OCc1cc(-c3cccs3)on1)C2=O
InChIInChI=1S/C21H18N2O5S/c1-13-6-7-15-16(10-13)21(26)23(20(15)25)8-2-5-19(24)27-12-14-11-17(28-22-14)18-4-3-9-29-18/h3-4,6-7,9-11H,2,5,8,12H2,1H3
InChIKeyVZTJVJCAUDVTAT-UHFFFAOYSA-N
XLogP3.83
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (CID 35463053) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is Cc1ccc2c(c1)C(=O)N(CCCC(=O)OCc1cc(-c3cccs3)on1)C2=O.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is VZTJVJCAUDVTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-13-6-7-15-16(10-13)21(26)23(20(15)25)8-2-5-19(24)27-12-14-11-17(28-22-14)18-4-3-9-29-18/h3-4,6-7,9-11H,2,5,8,12H2,1H3.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 410.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 35463053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).