TH1338

CAT: 0127-BUP20837-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20837-04Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

74772-68-2

Synonyms

TH-1318

Purity

=98%

Smiles

O=C1SC(C(=O)N1)CC2=CC=C(OCC(C=3C=CC=CC3)(C)C)C=C2

Chemical Information

5-((4-(2-Methyl-2-phenylpropoxy)phenyl)methyl)-2,4-thiazolidinedione

AL-321 is an alkylbenzene.

CAS Number	74772-68-2
PubChem CID	194620
IUPAC Name	5-[[4-(2-methyl-2-phenylpropoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
Molecular Formula	C20H21NO3S
Molecular Weight	355.5
XLogP	4.9
Topological Polar Surface Area	80.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	479

SMILES

CC(C)(COC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=C3

InChI

InChI=1S/C20H21NO3S/c1-20(2,15-6-4-3-5-7-15)13-24-16-10-8-14(9-11-16)12-17-18(22)21-19(23)25-17/h3-11,17H,12-13H2,1-2H3,(H,21,22,23)

InChIKey

FZKKPKRWTSYXLF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 74772-68-2

CID: 194620

Formula: C20H21NO3S

MW: 355.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	355.5
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	355.12421471
Monoisotopic Mass	355.12421471
Topological Polar Surface Area	80.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	479
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes