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

C17H11Cl3N4OS2 — CID 2446513

IUPAC(2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide
SMILESC[C@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H11Cl3N4OS2/c1-8(15(25)21-12-7-10(19)9(18)6-11(12)20)26-16-22-23-17-24(16)13-4-2-3-5-14(13)27-17/h2-8H,1H3,(H,21,25)/t8-/m0/s1
InChIKeyHJUVLLQOTUQOLK-QMMMGPOBSA-N
MW457.80 g/mol
LogP6.02
Rot. Bonds4

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

(2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 2446513) has the molecular formula C17H11Cl3N4OS2 and a molecular weight of 457.80 g/mol. Its IUPAC name is (2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID2446513
Molecular FormulaC17H11Cl3N4OS2
Molecular Weight457.80 g/mol
Exact Mass455.94
IUPAC Name(2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide
SMILESC[C@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H11Cl3N4OS2/c1-8(15(25)21-12-7-10(19)9(18)6-11(12)20)26-16-22-23-17-24(16)13-4-2-3-5-14(13)27-17/h2-8H,1H3,(H,21,25)/t8-/m0/s1
InChIKeyHJUVLLQOTUQOLK-QMMMGPOBSA-N
XLogP6.02
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.80
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 55418811
N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 51234800
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2390189
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid
CID 2772437
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 29406124
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 16529694
(2S)-2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2369916
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2339958
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2340230
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of (2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide (CID 2446513) is (2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide is C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is HJUVLLQOTUQOLK-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H11Cl3N4OS2/c1-8(15(25)21-12-7-10(19)9(18)6-11(12)20)26-16-22-23-17-24(16)13-4-2-3-5-14(13)27-17/h2-8H,1H3,(H,21,25)/t8-/m0/s1.
What are the key properties of (2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide?
(2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 457.80 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 2446513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).