methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H16N4O2S3 — CID 5258494

IUPACmethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C19H16N4O2S3/c1-25-17(24)12-26-18-22-21-16(23(18)13-7-3-2-4-8-13)11-27-19-20-14-9-5-6-10-15(14)28-19/h2-10H,11-12H2,1H3
InChIKeyHUHZSLLRYLAPCB-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.43
Rot. Bonds7

About methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 5258494) has the molecular formula C19H16N4O2S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID5258494
Molecular FormulaC19H16N4O2S3
Molecular Weight428.56 g/mol
Exact Mass428.04
IUPAC Namemethyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIInChI=1S/C19H16N4O2S3/c1-25-17(24)12-26-18-22-21-16(23(18)13-7-3-2-4-8-13)11-27-19-20-14-9-5-6-10-15(14)28-19/h2-10H,11-12H2,1H3
InChIKeyHUHZSLLRYLAPCB-UHFFFAOYSA-N
XLogP4.43
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 3976789
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 4030960
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112783178
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 5104601
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46810479
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2379824
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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 5223159
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4809982
methyl 2-[[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2388283
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2623500
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1185870

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 5258494) is methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1.
What is the InChIKey of methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HUHZSLLRYLAPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S3/c1-25-17(24)12-26-18-22-21-16(23(18)13-7-3-2-4-8-13)11-27-19-20-14-9-5-6-10-15(14)28-19/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 428.56 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 5258494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).