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

C11H8N4O2S — CID 4297216

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione
SMILESNc1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C11H8N4O2S/c12-11-14-13-8(18-11)5-15-9(16)6-3-1-2-4-7(6)10(15)17/h1-4H,5H2,(H2,12,14)
InChIKeyIOOWPGUJRXQVSC-UHFFFAOYSA-N
MW260.28 g/mol
LogP0.92
Rot. Bonds2

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione (PubChem CID 4297216) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione
PubChem CID4297216
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione
SMILESNc1nnc(CN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C11H8N4O2S/c12-11-14-13-8(18-11)5-15-9(16)6-3-1-2-4-7(6)10(15)17/h1-4H,5H2,(H2,12,14)
InChIKeyIOOWPGUJRXQVSC-UHFFFAOYSA-N
XLogP0.92
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 895804
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CID 1250927
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CID 1293023
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CID 1334639
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CID 1579448
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CID 1579459
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CID 1637781
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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione (CID 4297216) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione is Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is IOOWPGUJRXQVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c12-11-14-13-8(18-11)5-15-9(16)6-3-1-2-4-7(6)10(15)17/h1-4H,5H2,(H2,12,14).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione?
2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 260.28 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 4297216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).