4-[2,3-Dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

HCID 5207899

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Basic information

CAS: 7037-56-1
Standard SMILES: CCCCCOc1cccc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)c1
InChIKey: XAOSUQCKQWYDON-UHFFFAOYSA-N
Molecular formula: C37H33N3O6S2
Average molar mass: 679.8 g/mol
Monoisotopic mass: 679.18107813

Names & identifiers

Preferred name: 4-[2,3-Dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
IUPAC: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

Names & synonyms

7037-56-1AC1NPPE64-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dioneDTXSID104100104-[(2,3-Dihydro-1,4-benzodioxin-6-yl)(hydroxy)methylidene]-1-(5-{[(naphthalen-1-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-5-[3-(pentyloxy)phenyl]pyrrolidine-2,3-dione

Database identifiers

CAS: 7037-56-1
PubChem CID: 5207899
DTXSID: DTXSID10410010

Properties

Computed structural properties

XLogP: 8.4
Topological polar surface area: 165 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 11
Heavy atoms: 48
Formal charge: 0
Complexity: 1,160

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