2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide

C18H16BrN7OS2 — CID 29021488

IUPAC2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C\c2cccc(Br)c2)n1)N[C@@H]1Nc2ccccc2S1
InChIInChI=1S/C18H16BrN7OS2/c19-12-5-3-4-11(8-12)9-20-24-16-23-18(26-25-16)28-10-15(27)22-17-21-13-6-1-2-7-14(13)29-17/h1-9,17,21H,10H2,(H,22,27)(H2,23,24,25,26)/b20-9-/t17-/m0/s1
InChIKeyBLJTUOMTHVMSIZ-WMEYIKMASA-N
MW490.41 g/mol
LogP3.72
Rot. Bonds7

About 2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide

2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide (PubChem CID 29021488) has the molecular formula C18H16BrN7OS2 and a molecular weight of 490.41 g/mol. Its IUPAC name is 2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide
PubChem CID29021488
Molecular FormulaC18H16BrN7OS2
Molecular Weight490.41 g/mol
Exact Mass489.00
IUPAC Name2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C\c2cccc(Br)c2)n1)N[C@@H]1Nc2ccccc2S1
InChIInChI=1S/C18H16BrN7OS2/c19-12-5-3-4-11(8-12)9-20-24-16-23-18(26-25-16)28-10-15(27)22-17-21-13-6-1-2-7-14(13)29-17/h1-9,17,21H,10H2,(H,22,27)(H2,23,24,25,26)/b20-9-/t17-/m0/s1
InChIKeyBLJTUOMTHVMSIZ-WMEYIKMASA-N
XLogP3.72
TPSA107.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.72
H-Bond Donors ≤ 54
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 2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]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-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 17383166
2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 28873311
N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7947084
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 28985211
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7941879
N-(3-acetamidophenyl)-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7826151
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927125
N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7946738
N-(3-bromophenyl)-2-[[5-[(2Z)-2-(3H-isoindol-1-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41177622
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7922753
N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28701394
propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7827498

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide (CID 29021488) is 2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide is O=C(CSc1n[nH]c(N/N=C\c2cccc(Br)c2)n1)N[C@@H]1Nc2ccccc2S1.
What is the InChIKey of 2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is BLJTUOMTHVMSIZ-WMEYIKMASA-N. The full InChI is InChI=1S/C18H16BrN7OS2/c19-12-5-3-4-11(8-12)9-20-24-16-23-18(26-25-16)28-10-15(27)22-17-21-13-6-1-2-7-14(13)29-17/h1-9,17,21H,10H2,(H,22,27)(H2,23,24,25,26)/b20-9-/t17-/m0/s1.
What are the key properties of 2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide?
2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 490.41 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 29021488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).