2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole

C11H8N4O2S — CID 4173731

IUPAC2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1nn2cc(-c3ccc([N+](=O)[O-])cc3)nc2s1
InChIInChI=1S/C11H8N4O2S/c1-7-13-14-6-10(12-11(14)18-7)8-2-4-9(5-3-8)15(16)17/h2-6H,1H3
InChIKeyTYEGAOHVZVVLIF-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.67
Rot. Bonds2

About 2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole

2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 4173731) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID4173731
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1nn2cc(-c3ccc([N+](=O)[O-])cc3)nc2s1
InChIInChI=1S/C11H8N4O2S/c1-7-13-14-6-10(12-11(14)18-7)8-2-4-9(5-3-8)15(16)17/h2-6H,1H3
InChIKeyTYEGAOHVZVVLIF-UHFFFAOYSA-N
XLogP2.67
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.67
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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Related Compounds

2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 19209390
6-(4-nitrophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209503
6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 2806480
6-(4-bromophenyl)-2-(2-chloro-5-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 71505007
6-(3-bromo-4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646691
2-(4-nitrophenoxy)-6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazole
CID 133462587
6-methyl-2-(4-nitrophenoxy)imidazo[2,1-b][1,3,4]thiadiazole
CID 47277082
2,5-dimethyl-4-(4-nitrophenyl)-1,3-thiazole
CID 67621456
2-methyl-6-[3-methyl-5-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazole
CID 157083559
6-(5-bromofuran-2-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646529
2-(4-nitrophenyl)-4-propylimidazo[1,2-a]benzimidazole
CID 780051
(2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one
CID 18778016

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 4173731) is 2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole is Cc1nn2cc(-c3ccc([N+](=O)[O-])cc3)nc2s1.
What is the InChIKey of 2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is TYEGAOHVZVVLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c1-7-13-14-6-10(12-11(14)18-7)8-2-4-9(5-3-8)15(16)17/h2-6H,1H3.
What are the key properties of 2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 260.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 4173731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).