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

C20H19N5OS3 — CID 4809982

IUPAC2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1
InChIInChI=1S/C20H19N5OS3/c1-21-18(26)13-27-19-24-23-17(25(19)11-14-7-3-2-4-8-14)12-28-20-22-15-9-5-6-10-16(15)29-20/h2-10H,11-13H2,1H3,(H,21,26)
InChIKeyXKLMMMDDPCSCJU-UHFFFAOYSA-N
MW441.61 g/mol
LogP4.07
Rot. Bonds8

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

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 4809982) has the molecular formula C20H19N5OS3 and a molecular weight of 441.61 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID4809982
Molecular FormulaC20H19N5OS3
Molecular Weight441.61 g/mol
Exact Mass441.08
IUPAC Name2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1
InChIInChI=1S/C20H19N5OS3/c1-21-18(26)13-27-19-24-23-17(25(19)11-14-7-3-2-4-8-14)12-28-20-22-15-9-5-6-10-16(15)29-20/h2-10H,11-13H2,1H3,(H,21,26)
InChIKeyXKLMMMDDPCSCJU-UHFFFAOYSA-N
XLogP4.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.07
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-methylacetamide 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-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
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-[[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-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-chlorophenyl)acetamide
CID 35730366
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 42965146
4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 42974638
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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29169815
2-[[4-benzyl-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 41456966

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-methylacetamide?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 4809982) is 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=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-methylacetamide?
The InChIKey is XKLMMMDDPCSCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS3/c1-21-18(26)13-27-19-24-23-17(25(19)11-14-7-3-2-4-8-14)12-28-20-22-15-9-5-6-10-16(15)29-20/h2-10H,11-13H2,1H3,(H,21,26).
What are the key properties of 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 441.61 g/mol, XLogP of 4.07, 8 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-methylacetamide is sourced from PubChem (CID 4809982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).