5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine

C8H6N4O3S — CID 5374030

IUPAC5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C8H6N4O3S/c9-8-11-10-6(16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,11)/b3-1+
InChIKeyMGNMUKBSXWSYGL-HNQUOIGGSA-N
MW238.23 g/mol
LogP1.79
Rot. Bonds3

About 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine

5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 5374030) has the molecular formula C8H6N4O3S and a molecular weight of 238.23 g/mol. Its IUPAC name is 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine
PubChem CID5374030
Molecular FormulaC8H6N4O3S
Molecular Weight238.23 g/mol
Exact Mass238.02
IUPAC Name5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C8H6N4O3S/c9-8-11-10-6(16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,11)/b3-1+
InChIKeyMGNMUKBSXWSYGL-HNQUOIGGSA-N
XLogP1.79
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine (CID 5374030) is 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)s1.
What is the InChIKey of 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is MGNMUKBSXWSYGL-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H6N4O3S/c9-8-11-10-6(16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,11)/b3-1+.
What are the key properties of 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine?
5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 238.23 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 5374030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).