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

C23H19N3O3S — CID 3045314

IUPAC6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3cc(-c4cccc5ccccc45)nc3s2)cc(OC)c1OC
InChIInChI=1S/C23H19N3O3S/c1-27-19-11-15(12-20(28-2)21(19)29-3)22-25-26-13-18(24-23(26)30-22)17-10-6-8-14-7-4-5-9-16(14)17/h4-13H,1-3H3
InChIKeyLEKKKFWUPCOYTH-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.30
Rot. Bonds5

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

6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 3045314) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID3045314
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3cc(-c4cccc5ccccc45)nc3s2)cc(OC)c1OC
InChIInChI=1S/C23H19N3O3S/c1-27-19-11-15(12-20(28-2)21(19)29-3)22-25-26-13-18(24-23(26)30-22)17-10-6-8-14-7-4-5-9-16(14)17/h4-13H,1-3H3
InChIKeyLEKKKFWUPCOYTH-UHFFFAOYSA-N
XLogP5.30
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
4-[2-(4-Methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol
CID 71454617
5-[2-(3,4-Dimethoxy-phenyl)-imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-pyridine-2-carbonitrile
CID 66716849
Imidazo(2,1-b)-1,3,4-thiadiazole, 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-
CID 353722
Imidazo(2,1-b)-1,3,4-thiadiazole, 6-phenyl-2-(3,4,5-trimethoxyphenyl)-
CID 2816973
5-Phenyl-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 145992679
2-[6-(3,4,5-Trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyridine
CID 663187
2-(3,4-Dimethoxy-phenyl)-5-(6-methoxy-pyridin-3-yl)-6-methyl-imidazo[2,1-b][1,3,4]thiadiazole
CID 46941036
Imidazo(2,1-b)-1,3,4-thiadiazole, 2-(3,5-dimethoxy-4-ethoxyphenyl)-6-(o-nitrophenyl)-
CID 3045319
Imidazo(2,1-b)-1,3,4-thiadiazole, 2-(3,5-dimethoxy-4-ethoxyphenyl)-6-(4-nitrophenyl)-
CID 3045320
Imidazo(2,1-b)-1,3,4-thiadiazole, 6-(4-bromophenyl)-2-(3,5-dimethoxy-4-ethoxyphenyl)-
CID 3045321
Imidazo(2,1-b)-1,3,4-thiadiazole, 2-(3,5-dimethoxy-4-ethoxyphenyl)-6-(4-methylphenyl)-
CID 3045322

Frequently Asked Questions

What is the IUPAC name of 6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 3045314) is 6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is COc1cc(-c2nn3cc(-c4cccc5ccccc45)nc3s2)cc(OC)c1OC.
What is the InChIKey of 6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is LEKKKFWUPCOYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-27-19-11-15(12-20(28-2)21(19)29-3)22-25-26-13-18(24-23(26)30-22)17-10-6-8-14-7-4-5-9-16(14)17/h4-13H,1-3H3.
What are the key properties of 6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 417.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 3045314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).