2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione

C13H12N4O2S — CID 975560

IUPAC2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione
SMILESNc1nnc(CCCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C13H12N4O2S/c14-13-16-15-10(20-13)6-3-7-17-11(18)8-4-1-2-5-9(8)12(17)19/h1-2,4-5H,3,6-7H2,(H2,14,16)
InChIKeyWHJDTNIXSFPLFF-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.35
Rot. Bonds4

About 2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione

2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione (PubChem CID 975560) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione
PubChem CID975560
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione
SMILESNc1nnc(CCCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C13H12N4O2S/c14-13-16-15-10(20-13)6-3-7-17-11(18)8-4-1-2-5-9(8)12(17)19/h1-2,4-5H,3,6-7H2,(H2,14,16)
InChIKeyWHJDTNIXSFPLFF-UHFFFAOYSA-N
XLogP1.35
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione (CID 975560) is 2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione is Nc1nnc(CCCN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione?
The InChIKey is WHJDTNIXSFPLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-13-16-15-10(20-13)6-3-7-17-11(18)8-4-1-2-5-9(8)12(17)19/h1-2,4-5H,3,6-7H2,(H2,14,16).
What are the key properties of 2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione?
2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione has a molecular weight of 288.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 975560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).