SMI-16a 10mg

CAT: 0628-A17157-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0628-A17157-10Size:10 mg

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

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CAS Number

587852-28-6

Chemical Information

2,4-Thiazolidinedione, 5-[(4-propoxyphenyl)methylene]-

CAS Number	587852-28-6
PubChem CID	25102785
IUPAC Name	(5E)-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Molecular Formula	C13H13NO3S
Molecular Weight	263.31
XLogP	3.1
Topological Polar Surface Area	80.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	18
Formal Charge	0
Complexity	359

SMILES

CCCOC1=CC=C(C=C1)/C=C/2\C(=O)NC(=O)S2

InChI

InChI=1S/C13H13NO3S/c1-2-7-17-10-5-3-9(4-6-10)8-11-12(15)14-13(16)18-11/h3-6,8H,2,7H2,1H3,(H,14,15,16)/b11-8+

InChIKey

GBWOSXZUTXXXQF-DHZHZOJOSA-N

Chemical Structure

2D Structure

CAS: 587852-28-6

CID: 25102785

Formula: C13H13NO3S

MW: 263.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	263.31
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	263.06161445
Monoisotopic Mass	263.06161445
Topological Polar Surface Area	80.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	359
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes