N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H17N7OS2 — CID 28691518

IUPACN-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC/C(=N\Nc1nc(SCC(=O)Nc2nc3ccccc3s2)n[nH]1)c1ccccc1
InChIInChI=1S/C19H17N7OS2/c1-12(13-7-3-2-4-8-13)23-24-17-22-19(26-25-17)28-11-16(27)21-18-20-14-9-5-6-10-15(14)29-18/h2-10H,11H2,1H3,(H,20,21,27)(H2,22,24,25,26)/b23-12+
InChIKeyRQBYBWMYWFHHRI-FSJBWODESA-N
MW423.53 g/mol
LogP3.98
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 28691518) has the molecular formula C19H17N7OS2 and a molecular weight of 423.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID28691518
Molecular FormulaC19H17N7OS2
Molecular Weight423.53 g/mol
Exact Mass423.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC/C(=N\Nc1nc(SCC(=O)Nc2nc3ccccc3s2)n[nH]1)c1ccccc1
InChIInChI=1S/C19H17N7OS2/c1-12(13-7-3-2-4-8-13)23-24-17-22-19(26-25-17)28-11-16(27)21-18-20-14-9-5-6-10-15(14)29-18/h2-10H,11H2,1H3,(H,20,21,27)(H2,22,24,25,26)/b23-12+
InChIKeyRQBYBWMYWFHHRI-FSJBWODESA-N
XLogP3.98
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide 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

2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 28693658
N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28964128
N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17388428
3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine
CID 41177711
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24633869
N-(1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6411115
N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28693600
2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 17076762
N-(1,3-benzothiazol-2-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39765940
2-(6-acetamidopyridazin-3-yl)sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide
CID 42138966
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6184613
2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2211311

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 28691518) is N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is C/C(=N\Nc1nc(SCC(=O)Nc2nc3ccccc3s2)n[nH]1)c1ccccc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RQBYBWMYWFHHRI-FSJBWODESA-N. The full InChI is InChI=1S/C19H17N7OS2/c1-12(13-7-3-2-4-8-13)23-24-17-22-19(26-25-17)28-11-16(27)21-18-20-14-9-5-6-10-15(14)29-18/h2-10H,11H2,1H3,(H,20,21,27)(H2,22,24,25,26)/b23-12+.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 423.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 28691518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).