Basic information
- CAS
438481-65-3- Standard SMILES
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CSc3nc4ccccc4s3)o2)cc1- InChIKey
YACANRXHPVRJCO-UHFFFAOYSA-N- Molecular formula
- C21H18N4O4S3
- Average molar mass
- 486.6 g/mol
Names & identifiers
- Preferred name
- Ethyl 4-[[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
- IUPAC
- ethyl 4-[[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
- English name
- ethyl 4-{[({5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetyl]amino}benzoate
- Molecular formula
- C21H18N4O4S3
- Molecular weight
- 486.59
Names & synonyms
438481-65-3ethyl 4-[[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoateethyl 4-{[({5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetyl]amino}benzoateAF-399/41182233STK544232AKOS001057578ST50032627Z56915361ethyl 4-{2-[5-(benzothiazol-2-ylthiomethyl)-1,3,4-oxadiazol-2-ylthio]acetylami no}benzoateethyl 4-(2-((5-((benzo[d]thiazol-2-ylthio)methyl)-1,3,4-oxadiazol-2-yl)thio)acetamido)benzoateBenzoic acid, 4-[[2-[[5-[(2-benzothiazolylthio)methyl]-1,3,4-oxadiazol-2-yl]thio]acetyl]amino]-, ethyl ester
Database identifiers
- CAS
438481-65-3
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 186 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 638
Physicochemical properties
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 12.17 · 12.17±0.70(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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