Research chemical
CAS Number: 618857-54-8
![4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(prop-2-en-1-yloxy)phenyl]-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one molecular structure, CAS 618857-54-8](/structure-images/618857-54-8.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
5139644
Exact Mass
614.172287
InChIKey
WCRQFNUAPCZIIH-UHFFFAOYSA-N
IUPAC Name
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILES String
C=CCOc1ccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-[3-ethoxy-4-(prop-2-en-1-yloxy)phenyl]-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one is identified by CAS 618857-54-8, with molecular formula C33H30N2O8S, molecular weight 614.7, InChIKey WCRQFNUAPCZIIH-UHFFFAOYSA-N.
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Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
44
H-bond acceptors
10
H-bond donors
1
Rotatable bonds
10
Ring count
6
Aromatic rings
4
Topological polar surface area
116.65 Ų
Computed LogP
6.06
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
70 g/mol, PubChem CID 5139644.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
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