N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide

C17H12Cl2N4OS2 — CID 55418811

IUPACN-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
SMILESCC(Sc1nnc2sc3ccccc3n12)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H12Cl2N4OS2/c1-9(15(24)20-14-10(18)5-4-6-11(14)19)25-16-21-22-17-23(16)12-7-2-3-8-13(12)26-17/h2-9H,1H3,(H,20,24)
InChIKeyUKNQLCCQZXCZGH-UHFFFAOYSA-N
MW423.35 g/mol
LogP5.37
Rot. Bonds4

About N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide

N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide (PubChem CID 55418811) has the molecular formula C17H12Cl2N4OS2 and a molecular weight of 423.35 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
PubChem CID55418811
Molecular FormulaC17H12Cl2N4OS2
Molecular Weight423.35 g/mol
Exact Mass421.98
IUPAC NameN-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
SMILESCC(Sc1nnc2sc3ccccc3n12)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H12Cl2N4OS2/c1-9(15(24)20-14-10(18)5-4-6-11(14)19)25-16-21-22-17-23(16)12-7-2-3-8-13(12)26-17/h2-9H,1H3,(H,20,24)
InChIKeyUKNQLCCQZXCZGH-UHFFFAOYSA-N
XLogP5.37
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.35
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide
CID 2446513
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid
CID 2772437
N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 51234800
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 29406124
1-(2,3-dihydro-1H-inden-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 42986064
(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 29247392
(2S)-1-(2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 2661767
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 126825926
N-(2,6-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 982625
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 9308695
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The IUPAC name of N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide (CID 55418811) is N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide is CC(Sc1nnc2sc3ccccc3n12)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The InChIKey is UKNQLCCQZXCZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4OS2/c1-9(15(24)20-14-10(18)5-4-6-11(14)19)25-16-21-22-17-23(16)12-7-2-3-8-13(12)26-17/h2-9H,1H3,(H,20,24).
What are the key properties of N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide has a molecular weight of 423.35 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide is sourced from PubChem (CID 55418811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).