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

C12H9BrN4O2S — CID 106674855

IUPAC5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
SMILESCNc1nnc(CN2C(=O)c3ccc(Br)cc3C2=O)s1
InChIInChI=1S/C12H9BrN4O2S/c1-14-12-16-15-9(20-12)5-17-10(18)7-3-2-6(13)4-8(7)11(17)19/h2-4H,5H2,1H3,(H,14,16)
InChIKeyBQPWURMDSNFRBW-UHFFFAOYSA-N
MW353.20 g/mol
LogP2.14
Rot. Bonds3

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

5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione (PubChem CID 106674855) has the molecular formula C12H9BrN4O2S and a molecular weight of 353.20 g/mol. Its IUPAC name is 5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
PubChem CID106674855
Molecular FormulaC12H9BrN4O2S
Molecular Weight353.20 g/mol
Exact Mass351.96
IUPAC Name5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
SMILESCNc1nnc(CN2C(=O)c3ccc(Br)cc3C2=O)s1
InChIInChI=1S/C12H9BrN4O2S/c1-14-12-16-15-9(20-12)5-17-10(18)7-3-2-6(13)4-8(7)11(17)19/h2-4H,5H2,1H3,(H,14,16)
InChIKeyBQPWURMDSNFRBW-UHFFFAOYSA-N
XLogP2.14
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 52.14
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 5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione (CID 106674855) is 5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione is CNc1nnc(CN2C(=O)c3ccc(Br)cc3C2=O)s1.
What is the InChIKey of 5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is BQPWURMDSNFRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2S/c1-14-12-16-15-9(20-12)5-17-10(18)7-3-2-6(13)4-8(7)11(17)19/h2-4H,5H2,1H3,(H,14,16).
What are the key properties of 5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione?
5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 353.20 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 106674855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).