N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide

C17H12F2N4OS2 — CID 51234800

IUPACN-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
SMILESCC(Sc1nnc2sc3ccccc3n12)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H12F2N4OS2/c1-9(15(24)20-12-8-10(18)6-7-11(12)19)25-16-21-22-17-23(16)13-4-2-3-5-14(13)26-17/h2-9H,1H3,(H,20,24)
InChIKeyHOMBFGRPQAYDNE-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.34
Rot. Bonds4

About N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide

N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide (PubChem CID 51234800) has the molecular formula C17H12F2N4OS2 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
PubChem CID51234800
Molecular FormulaC17H12F2N4OS2
Molecular Weight390.44 g/mol
Exact Mass390.04
IUPAC NameN-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
SMILESCC(Sc1nnc2sc3ccccc3n12)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H12F2N4OS2/c1-9(15(24)20-12-8-10(18)6-7-11(12)19)25-16-21-22-17-23(16)13-4-2-3-5-14(13)26-17/h2-9H,1H3,(H,20,24)
InChIKeyHOMBFGRPQAYDNE-UHFFFAOYSA-N
XLogP4.34
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.34
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-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 55418811
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 29406124
N-(2,5-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280587
(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888578
(2R)-2-(2,5-difluorophenyl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 8870293
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
N-(2,5-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500115
N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 51234083
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 46624738
N-(2,5-difluorophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419751

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide (CID 51234800) is N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide is CC(Sc1nnc2sc3ccccc3n12)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
The InChIKey is HOMBFGRPQAYDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4OS2/c1-9(15(24)20-12-8-10(18)6-7-11(12)19)25-16-21-22-17-23(16)13-4-2-3-5-14(13)26-17/h2-9H,1H3,(H,20,24).
What are the key properties of N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide?
N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide has a molecular weight of 390.44 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide is sourced from PubChem (CID 51234800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).