ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate

C23H22N4O2S2 — CID 70055626

IUPACethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cn3nc(-c4ccc(N5CCSCC5)cc4)sc3n2)cc1
InChIInChI=1S/C23H22N4O2S2/c1-2-29-22(28)18-5-3-16(4-6-18)20-15-27-23(24-20)31-21(25-27)17-7-9-19(10-8-17)26-11-13-30-14-12-26/h3-10,15H,2,11-14H2,1H3
InChIKeyYCIZUZUCUGMJDE-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.85
Rot. Bonds5

About ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate

ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate (PubChem CID 70055626) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate
PubChem CID70055626
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Nameethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cn3nc(-c4ccc(N5CCSCC5)cc4)sc3n2)cc1
InChIInChI=1S/C23H22N4O2S2/c1-2-29-22(28)18-5-3-16(4-6-18)20-15-27-23(24-20)31-21(25-27)17-7-9-19(10-8-17)26-11-13-30-14-12-26/h3-10,15H,2,11-14H2,1H3
InChIKeyYCIZUZUCUGMJDE-UHFFFAOYSA-N
XLogP4.85
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
CID 22492907
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate
CID 82791433
ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 58910528
1-[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone;1-[4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethanone;1-[4-[2-(4-pentoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]ethanone;1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]phenyl]ethanone;1-[4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]phenyl]ethanone
CID 159551415
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate
CID 133494741
4-(2-bromoimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylbenzamide
CID 131984766
6-(4-bromophenyl)-2-(4-ethoxy-3,5-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 3045321
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)benzamide
CID 171357815

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate?
The IUPAC name of ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate (CID 70055626) is ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate is CCOC(=O)c1ccc(-c2cn3nc(-c4ccc(N5CCSCC5)cc4)sc3n2)cc1.
What is the InChIKey of ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate?
The InChIKey is YCIZUZUCUGMJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-2-29-22(28)18-5-3-16(4-6-18)20-15-27-23(24-20)31-21(25-27)17-7-9-19(10-8-17)26-11-13-30-14-12-26/h3-10,15H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate?
ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate has a molecular weight of 450.59 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-thiomorpholin-4-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate is sourced from PubChem (CID 70055626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).