2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C18H17N3O2S — CID 39197982

IUPAC2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESC=C(C)COc1ccc(-c2nc3sc(C4CC4)nn3c2C=O)cc1
InChIInChI=1S/C18H17N3O2S/c1-11(2)10-23-14-7-5-12(6-8-14)16-15(9-22)21-18(19-16)24-17(20-21)13-3-4-13/h5-9,13H,1,3-4,10H2,2H3
InChIKeyUIVZNRVURKILIZ-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.10
Rot. Bonds6

About 2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39197982) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39197982
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESC=C(C)COc1ccc(-c2nc3sc(C4CC4)nn3c2C=O)cc1
InChIInChI=1S/C18H17N3O2S/c1-11(2)10-23-14-7-5-12(6-8-14)16-15(9-22)21-18(19-16)24-17(20-21)13-3-4-13/h5-9,13H,1,3-4,10H2,2H3
InChIKeyUIVZNRVURKILIZ-UHFFFAOYSA-N
XLogP4.10
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39197982) is 2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is C=C(C)COc1ccc(-c2nc3sc(C4CC4)nn3c2C=O)cc1.
What is the InChIKey of 2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is UIVZNRVURKILIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-11(2)10-23-14-7-5-12(6-8-14)16-15(9-22)21-18(19-16)24-17(20-21)13-3-4-13/h5-9,13H,1,3-4,10H2,2H3.
What are the key properties of 2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 339.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39197982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).