2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole

C20H20N4OS3 — CID 27921871

IUPAC2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCOCCSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1
InChIInChI=1S/C20H20N4OS3/c1-25-11-12-26-19-23-22-18(24(19)13-15-7-3-2-4-8-15)14-27-20-21-16-9-5-6-10-17(16)28-20/h2-10H,11-14H2,1H3
InChIKeyFEFLODCYRZXWFR-UHFFFAOYSA-N
MW428.61 g/mol
LogP4.97
Rot. Bonds9

About 2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole

2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 27921871) has the molecular formula C20H20N4OS3 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID27921871
Molecular FormulaC20H20N4OS3
Molecular Weight428.61 g/mol
Exact Mass428.08
IUPAC Name2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCOCCSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1
InChIInChI=1S/C20H20N4OS3/c1-25-11-12-26-19-23-22-18(24(19)13-15-7-3-2-4-8-15)14-27-20-21-16-9-5-6-10-17(16)28-20/h2-10H,11-14H2,1H3
InChIKeyFEFLODCYRZXWFR-UHFFFAOYSA-N
XLogP4.97
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole with MolForge

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Related Compounds

4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 42974638
2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 41456966
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4809982
4-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 30334149
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2623500
ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 29191470
3-amino-2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 4652811
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 46617064
2-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]-1,3-benzothiazole
CID 7895732
2-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 3431486
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98407552
2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2390505

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole (CID 27921871) is 2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole is COCCSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is FEFLODCYRZXWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS3/c1-25-11-12-26-19-23-22-18(24(19)13-15-7-3-2-4-8-15)14-27-20-21-16-9-5-6-10-17(16)28-20/h2-10H,11-14H2,1H3.
What are the key properties of 2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 428.61 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 27921871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).