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2-(6-Ethoxybenzothiazol-2-ylthio)-2-phenylpropionic acid ethyl ester

HCID 12928392
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCOC(=O)C(C)(Sc1nc2ccc(OCC)cc2s1)c1ccccc1
InChIKey
VKVVOCSLRQIDQU-UHFFFAOYSA-N
Molecular formula
C20H21NO3S2
Average molar mass
387.5 g/mol
Monoisotopic mass
387.09628588

Names & identifiers

Preferred name
2-(6-Ethoxybenzothiazol-2-ylthio)-2-phenylpropionic acid ethyl ester
IUPAC
ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-phenylpropanoate

Names & synonyms

SCHEMBL11388230VKVVOCSLRQIDQU-UHFFFAOYSA-N2-(6-ethoxybenzothiazol-2-ylthio)-2-phenylpropionic acid ethyl ester

Database identifiers

PubChem CID
12928392

Properties

Computed structural properties

XLogP
5.7
Topological polar surface area
102 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
8
Heavy atoms
26
Formal charge
0
Complexity
472

Related reactions

6 records
New reaction record
HRID 848108 reaction equation
HRID 848108As productuspto-grants-1981_10
HRID 848111 reaction equation
HRID 848111As reactantuspto-grants-1981_10
HRID 848113 reaction equation
HRID 848113As productuspto-grants-1981_10
HRID 1201283 reaction equation
HRID 1201283As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID 1537087 reaction equation
HRID 1537087As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)
HRID 2346047 reaction equation
HRID 2346047As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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