2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C22H22FN3OS2 — CID 22523788

IUPAC2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCCCSCCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12
InChIInChI=1S/C22H22FN3OS2/c1-2-11-28-12-3-10-24-21(27)16-6-9-19-20(13-16)29-22-25-18(14-26(19)22)15-4-7-17(23)8-5-15/h4-9,13-14H,2-3,10-12H2,1H3,(H,24,27)
InChIKeyYEHWAYXRNDTYKF-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.62
Rot. Bonds8

About 2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 22523788) has the molecular formula C22H22FN3OS2 and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID22523788
Molecular FormulaC22H22FN3OS2
Molecular Weight427.57 g/mol
Exact Mass427.12
IUPAC Name2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCCCSCCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12
InChIInChI=1S/C22H22FN3OS2/c1-2-11-28-12-3-10-24-21(27)16-6-9-19-20(13-16)29-22-25-18(14-26(19)22)15-4-7-17(23)8-5-15/h4-9,13-14H,2-3,10-12H2,1H3,(H,24,27)
InChIKeyYEHWAYXRNDTYKF-UHFFFAOYSA-N
XLogP5.62
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.62
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-butan-2-yl-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523757
N-ethyl-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523510
N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523573
N-[3-(diethylamino)propyl]-2-(3-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571962
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571983
N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride
CID 166039236
N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 166039411
N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571921
2-(3-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571699
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523558
2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571923
N-butan-2-yl-2-(4-ethoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523809

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 22523788) is 2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is CCCSCCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12.
What is the InChIKey of 2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is YEHWAYXRNDTYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS2/c1-2-11-28-12-3-10-24-21(27)16-6-9-19-20(13-16)29-22-25-18(14-26(19)22)15-4-7-17(23)8-5-15/h4-9,13-14H,2-3,10-12H2,1H3,(H,24,27).
What are the key properties of 2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 22523788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).