6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole

C15H16N4O2S — CID 19209503

IUPAC6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCC(CC)c1nn2cc(-c3ccc([N+](=O)[O-])cc3)nc2s1
InChIInChI=1S/C15H16N4O2S/c1-3-10(4-2)14-17-18-9-13(16-15(18)22-14)11-5-7-12(8-6-11)19(20)21/h5-10H,3-4H2,1-2H3
InChIKeyANQMJAPDCSMYMB-UHFFFAOYSA-N
MW316.39 g/mol
LogP4.27
Rot. Bonds5

About 6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole

6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 19209503) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID19209503
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCC(CC)c1nn2cc(-c3ccc([N+](=O)[O-])cc3)nc2s1
InChIInChI=1S/C15H16N4O2S/c1-3-10(4-2)14-17-18-9-13(16-15(18)22-14)11-5-7-12(8-6-11)19(20)21/h5-10H,3-4H2,1-2H3
InChIKeyANQMJAPDCSMYMB-UHFFFAOYSA-N
XLogP4.27
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole (CID 19209503) is 6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole is CCC(CC)c1nn2cc(-c3ccc([N+](=O)[O-])cc3)nc2s1.
What is the InChIKey of 6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is ANQMJAPDCSMYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-3-10(4-2)14-17-18-9-13(16-15(18)22-14)11-5-7-12(8-6-11)19(20)21/h5-10H,3-4H2,1-2H3.
What are the key properties of 6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole?
6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 316.39 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 19209503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).