2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

C21H21N5OS3 — CID 2623500

IUPAC2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1
InChIInChI=1S/C21H21N5OS3/c1-2-22-19(27)14-28-20-25-24-18(26(20)12-15-8-4-3-5-9-15)13-29-21-23-16-10-6-7-11-17(16)30-21/h3-11H,2,12-14H2,1H3,(H,22,27)
InChIKeyNZZLYHGEDUKBGV-UHFFFAOYSA-N
MW455.63 g/mol
LogP4.46
Rot. Bonds9

About 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (PubChem CID 2623500) has the molecular formula C21H21N5OS3 and a molecular weight of 455.63 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
PubChem CID2623500
Molecular FormulaC21H21N5OS3
Molecular Weight455.63 g/mol
Exact Mass455.09
IUPAC Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCNC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1
InChIInChI=1S/C21H21N5OS3/c1-2-22-19(27)14-28-20-25-24-18(26(20)12-15-8-4-3-5-9-15)13-29-21-23-16-10-6-7-11-17(16)30-21/h3-11H,2,12-14H2,1H3,(H,22,27)
InChIKeyNZZLYHGEDUKBGV-UHFFFAOYSA-N
XLogP4.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide with MolForge

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Related Compounds

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4809982
ethyl N-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 29191470
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2431428
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 46617064
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29169815
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
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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 37140323
2-[[4-benzyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 27921871
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 42965146
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 35730366
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 4814678

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (CID 2623500) is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is CCNC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The InChIKey is NZZLYHGEDUKBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS3/c1-2-22-19(27)14-28-20-25-24-18(26(20)12-15-8-4-3-5-9-15)13-29-21-23-16-10-6-7-11-17(16)30-21/h3-11H,2,12-14H2,1H3,(H,22,27).
What are the key properties of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide has a molecular weight of 455.63 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 2623500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).