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

C12H10N4O2S2 — CID 2488254

IUPAC2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESNc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C12H10N4O2S2/c13-11-14-15-12(20-11)19-6-5-16-9(17)7-3-1-2-4-8(7)10(16)18/h1-4H,5-6H2,(H2,13,14)
InChIKeyMKHXZNPDOPKXTL-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.51
Rot. Bonds4

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

2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 2488254) has the molecular formula C12H10N4O2S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID2488254
Molecular FormulaC12H10N4O2S2
Molecular Weight306.37 g/mol
Exact Mass306.02
IUPAC Name2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESNc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C12H10N4O2S2/c13-11-14-15-12(20-11)19-6-5-16-9(17)7-3-1-2-4-8(7)10(16)18/h1-4H,5-6H2,(H2,13,14)
InChIKeyMKHXZNPDOPKXTL-UHFFFAOYSA-N
XLogP1.51
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
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 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione (CID 2488254) is 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione is Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is MKHXZNPDOPKXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S2/c13-11-14-15-12(20-11)19-6-5-16-9(17)7-3-1-2-4-8(7)10(16)18/h1-4H,5-6H2,(H2,13,14).
What are the key properties of 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 306.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 2488254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).