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

C31H27N3O3S — CID 122213514

IUPAC2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCc1nn2c(-c3ccccc3-c3ccc4ccccc4c3)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1
InChIInChI=1S/C31H27N3O3S/c1-5-27-33-34-29(24-13-9-8-12-23(24)21-15-14-19-10-6-7-11-20(19)16-21)28(32-31(34)38-27)22-17-25(35-2)30(37-4)26(18-22)36-3/h6-18H,5H2,1-4H3
InChIKeyIIRJPUPMJDSUNO-UHFFFAOYSA-N
MW521.64 g/mol
LogP7.53
Rot. Bonds7

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

2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 122213514) has the molecular formula C31H27N3O3S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID122213514
Molecular FormulaC31H27N3O3S
Molecular Weight521.64 g/mol
Exact Mass521.18
IUPAC Name2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCCc1nn2c(-c3ccccc3-c3ccc4ccccc4c3)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1
InChIInChI=1S/C31H27N3O3S/c1-5-27-33-34-29(24-13-9-8-12-23(24)21-15-14-19-10-6-7-11-20(19)16-21)28(32-31(34)38-27)22-17-25(35-2)30(37-4)26(18-22)36-3/h6-18H,5H2,1-4H3
InChIKeyIIRJPUPMJDSUNO-UHFFFAOYSA-N
XLogP7.53
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197939
N,N-dimethyl-5-naphthalen-2-yl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine
CID 71456051
6-benzyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666496
6-(3,4-dimethylphenyl)-2-ethyl-5-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209833
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
6-ethoxy-2-phenyl-1-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]benzothiazole
CID 155813131
2-ethyl-6-(2-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646431
3-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91972327
2-(3,4-dimethoxyphenyl)naphthalene
CID 10890732
2-[4-naphthalen-2-yl-3-(3,4,5-trimethoxyphenyl)furan-2-yl]-2-oxoacetaldehyde
CID 175284763
6-(2,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646364

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 122213514) is 2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is CCc1nn2c(-c3ccccc3-c3ccc4ccccc4c3)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1.
What is the InChIKey of 2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is IIRJPUPMJDSUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S/c1-5-27-33-34-29(24-13-9-8-12-23(24)21-15-14-19-10-6-7-11-20(19)16-21)28(32-31(34)38-27)22-17-25(35-2)30(37-4)26(18-22)36-3/h6-18H,5H2,1-4H3.
What are the key properties of 2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 521.64 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(2-naphthalen-2-ylphenyl)-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 122213514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).