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

C20H17N3O4S — CID 3045315

IUPAC6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCOc1cc(-c2nn3c(C=O)c(-c4ccccc4)nc3s2)cc(OC)c1OC
InChIInChI=1S/C20H17N3O4S/c1-25-15-9-13(10-16(26-2)18(15)27-3)19-22-23-14(11-24)17(21-20(23)28-19)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyLGGUKSCMYMLUSU-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.96
Rot. Bonds6

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

6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 3045315) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID3045315
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCOc1cc(-c2nn3c(C=O)c(-c4ccccc4)nc3s2)cc(OC)c1OC
InChIInChI=1S/C20H17N3O4S/c1-25-15-9-13(10-16(26-2)18(15)27-3)19-22-23-14(11-24)17(21-20(23)28-19)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyLGGUKSCMYMLUSU-UHFFFAOYSA-N
XLogP3.96
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Imidazo(2,1-b)-1,3,4-thiadiazole, 5-methyl-6-phenyl-2-(3,4,5-trimethoxyphenyl)-
CID 353723
Imidazo(2,1-b)-1,3,4-thiadiazole, 6-phenyl-2-(3,4,5-trimethoxyphenyl)-
CID 2816973
2-[(4-Chlorophenyl)methyl]-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 118710862
(E)-1-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 101887306
(E)-1-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 101887311
Thiocyanic acid, 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo(2,1-b)-1,3,4-thiadiazol-5-yl ester
CID 3045323
Imidazo(2,1-b)-1,3,4-thiadiazole, 5-bromo-6-phenyl-2-(3,4,5-trimethoxyphenyl)-
CID 3045325
Imidazo(2,1-b)-1,3,4-thiadiazole, 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3045329
Imidazo(2,1-b)-1,3,4-thiadiazole, 2-(3,5-dimethoxy-4-ethoxyphenyl)-6-phenyl-
CID 3068787
(E)-1-[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 101887310
(E)-3-[6-(4-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122191097
(E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122191098

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 3045315) is 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is COc1cc(-c2nn3c(C=O)c(-c4ccccc4)nc3s2)cc(OC)c1OC.
What is the InChIKey of 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is LGGUKSCMYMLUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-25-15-9-13(10-16(26-2)18(15)27-3)19-22-23-14(11-24)17(21-20(23)28-19)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 395.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 3045315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).