5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

C21H21N3OS — CID 167596733

IUPAC5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
SMILESCc1ccc(-c2cn3c(n2)sc2cc(C(=O)CCCCN)ccc23)cc1
InChIInChI=1S/C21H21N3OS/c1-14-5-7-15(8-6-14)17-13-24-18-10-9-16(19(25)4-2-3-11-22)12-20(18)26-21(24)23-17/h5-10,12-13H,2-4,11,22H2,1H3
InChIKeyJECRDMAODJLYMG-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.84
Rot. Bonds6

About 5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (PubChem CID 167596733) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

Molecular Properties

Compound Name5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
PubChem CID167596733
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
SMILESCc1ccc(-c2cn3c(n2)sc2cc(C(=O)CCCCN)ccc23)cc1
InChIInChI=1S/C21H21N3OS/c1-14-5-7-15(8-6-14)17-13-24-18-10-9-16(19(25)4-2-3-11-22)12-20(18)26-21(24)23-17/h5-10,12-13H,2-4,11,22H2,1H3
InChIKeyJECRDMAODJLYMG-UHFFFAOYSA-N
XLogP4.84
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523510
N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
CID 167691694
5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167637521
5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167676080
2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 20886950
5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167671027
1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one
CID 167606924
[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]phosphane
CID 145482411
4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167532679
4-[6-[3-(3-hydroxycyclobutyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167666013
2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571656
2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571923

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?
The IUPAC name of 5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (CID 167596733) is 5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.
What is the SMILES notation for 5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?
The canonical SMILES for 5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)CCCCN)ccc23)cc1.
What is the InChIKey of 5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?
The InChIKey is JECRDMAODJLYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-14-5-7-15(8-6-14)17-13-24-18-10-9-16(19(25)4-2-3-11-22)12-20(18)26-21(24)23-17/h5-10,12-13H,2-4,11,22H2,1H3.
What are the key properties of 5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?
5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one has a molecular weight of 363.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is sourced from PubChem (CID 167596733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).