Basic information
- CAS
728907-98-0- Standard SMILES
COc1cc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)o2)cc(OC)c1OC- InChIKey
JEYPTAVKLRNUSR-UHFFFAOYSA-N- Molecular formula
- C20H19N3O7S
- Average molar mass
- 445.4 g/mol
- Monoisotopic mass
- 445.09437113
Names & identifiers
- Preferred name
- 4-(2-{[5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoic acid
- IUPAC
- 4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
Names & synonyms
728907-98-04-(2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoic acid4-(2-((5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl)sulfanyl)acetamido)benzoic acidRefChem:511335866-296-64-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic AcidMLS002245266CHEMBL1872735HMS3084F16AKOS033684758SMR001308921CS-0218151
Show more names
EN300-00251G21419AB00716070-01Z194586724-(2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoicacid4-(2-[5-(3,4,5-TRIMETHOXY-PHENYL)-[1,3,4]OXADIAZOL-2-YLSULFANYL]-ACETYLAMINO)-BENZOIC ACID
Database identifiers
- CAS
728907-98-0- PubChem CID
- 2392265
- ChEMBL
CHEMBL1872735- EC Number
- 866-296-6
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 591
Experimental & physicochemical properties
Solubility>66.8 [ug/mL] (The mean of the results at pH 7.4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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