5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione

C14H13N3O2S — CID 61474688

IUPAC5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione
SMILESCCc1nc(N2C(=O)c3ccc(N)cc3C2=O)sc1C
InChIInChI=1S/C14H13N3O2S/c1-3-11-7(2)20-14(16-11)17-12(18)9-5-4-8(15)6-10(9)13(17)19/h4-6H,3,15H2,1-2H3
InChIKeyVNWBOJAVHSPGLN-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.40
Rot. Bonds2

About 5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione

5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione (PubChem CID 61474688) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione
PubChem CID61474688
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione
SMILESCCc1nc(N2C(=O)c3ccc(N)cc3C2=O)sc1C
InChIInChI=1S/C14H13N3O2S/c1-3-11-7(2)20-14(16-11)17-12(18)9-5-4-8(15)6-10(9)13(17)19/h4-6H,3,15H2,1-2H3
InChIKeyVNWBOJAVHSPGLN-UHFFFAOYSA-N
XLogP2.40
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione?
The IUPAC name of 5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione (CID 61474688) is 5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione is CCc1nc(N2C(=O)c3ccc(N)cc3C2=O)sc1C.
What is the InChIKey of 5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione?
The InChIKey is VNWBOJAVHSPGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-3-11-7(2)20-14(16-11)17-12(18)9-5-4-8(15)6-10(9)13(17)19/h4-6H,3,15H2,1-2H3.
What are the key properties of 5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione?
5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione has a molecular weight of 287.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 61474688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).