2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide

C33H28N4O2S — CID 51038971

IUPAC2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide
SMILESCc1cc(C)cc(CC(=O)Nc2ccccc2CC(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
InChIInChI=1S/C33H28N4O2S/c1-21-15-22(2)17-23(16-21)18-31(38)35-27-8-4-3-7-25(27)19-32(39)34-26-13-11-24(12-14-26)28-20-37-29-9-5-6-10-30(29)40-33(37)36-28/h3-17,20H,18-19H2,1-2H3,(H,34,39)(H,35,38)
InChIKeyWTSVTXOTBBYYFR-UHFFFAOYSA-N
MW544.68 g/mol
LogP7.20
Rot. Bonds7

About 2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide

2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide (PubChem CID 51038971) has the molecular formula C33H28N4O2S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide
PubChem CID51038971
Molecular FormulaC33H28N4O2S
Molecular Weight544.68 g/mol
Exact Mass544.19
IUPAC Name2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide
SMILESCc1cc(C)cc(CC(=O)Nc2ccccc2CC(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
InChIInChI=1S/C33H28N4O2S/c1-21-15-22(2)17-23(16-21)18-31(38)35-27-8-4-3-7-25(27)19-32(39)34-26-13-11-24(12-14-26)28-20-37-29-9-5-6-10-30(29)40-33(37)36-28/h3-17,20H,18-19H2,1-2H3,(H,34,39)(H,35,38)
InChIKeyWTSVTXOTBBYYFR-UHFFFAOYSA-N
XLogP7.20
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51038972
3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylanilino)-3-oxopropanoic acid
CID 139878182
2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazole
CID 667714
N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-N-oxidohydroxylamine
CID 163145309
2-hydroxy-5-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzamide
CID 149083158
N-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-4-methoxybenzamide
CID 1480560
N-ethyl-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523510
1-(2-ethylphenyl)-3-[[6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]methyl]urea
CID 90547611
1-(2-ethylphenyl)-3-[4-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]urea
CID 121089872
N-(4-fluorophenyl)-2-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetamide
CID 40509363
N-[3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-(4-phenylphenyl)acetamide
CID 41427141
(4-benzylpiperidin-1-yl)-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanone
CID 22523470

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide?
The IUPAC name of 2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide (CID 51038971) is 2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide?
The canonical SMILES for 2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide is Cc1cc(C)cc(CC(=O)Nc2ccccc2CC(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1.
What is the InChIKey of 2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide?
The InChIKey is WTSVTXOTBBYYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O2S/c1-21-15-22(2)17-23(16-21)18-31(38)35-27-8-4-3-7-25(27)19-32(39)34-26-13-11-24(12-14-26)28-20-37-29-9-5-6-10-30(29)40-33(37)36-28/h3-17,20H,18-19H2,1-2H3,(H,34,39)(H,35,38).
What are the key properties of 2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide?
2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide has a molecular weight of 544.68 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3,5-dimethylphenyl)acetyl]amino]phenyl]-N-(4-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)acetamide is sourced from PubChem (CID 51038971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).