2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C13H10N4O3S — CID 39197925

IUPAC2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCCc1nn2c(C=O)c(-c3ccc([N+](=O)[O-])cc3)nc2s1
InChIInChI=1S/C13H10N4O3S/c1-2-11-15-16-10(7-18)12(14-13(16)21-11)8-3-5-9(6-4-8)17(19)20/h3-7H,2H2,1H3
InChIKeyVNCAAJDZMUXEOX-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.74
Rot. Bonds4

About 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39197925) has the molecular formula C13H10N4O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39197925
Molecular FormulaC13H10N4O3S
Molecular Weight302.32 g/mol
Exact Mass302.05
IUPAC Name2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCCc1nn2c(C=O)c(-c3ccc([N+](=O)[O-])cc3)nc2s1
InChIInChI=1S/C13H10N4O3S/c1-2-11-15-16-10(7-18)12(14-13(16)21-11)8-3-5-9(6-4-8)17(19)20/h3-7H,2H2,1H3
InChIKeyVNCAAJDZMUXEOX-UHFFFAOYSA-N
XLogP2.74
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39197925) is 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is CCc1nn2c(C=O)c(-c3ccc([N+](=O)[O-])cc3)nc2s1.
What is the InChIKey of 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is VNCAAJDZMUXEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c1-2-11-15-16-10(7-18)12(14-13(16)21-11)8-3-5-9(6-4-8)17(19)20/h3-7H,2H2,1H3.
What are the key properties of 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 302.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39197925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).