TCS 3035

CAT: 0926-WJB08549-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-WJB08549-01Size:25 mg

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

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CAS Number

871085-49-3

Smiles

C1=CC (=CC=C1C=C2C (=O) NC (=O) S2) OCC (=O) O

Molecular Formula

C12H9NO5S

Molecular Weight

279.27 g/mol

Controlled

Chemical Information

2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

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CAS Number	871085-49-3
PubChem CID	2295463
IUPAC Name	2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
Molecular Formula	C12H9NO5S
Molecular Weight	279.27
XLogP	1.8
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	19
Formal Charge	0
Complexity	426

SMILES

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

InChI

InChI=1S/C12H9NO5S/c14-10(15)6-18-8-3-1-7(2-4-8)5-9-11(16)13-12(17)19-9/h1-5H,6H2,(H,14,15)(H,13,16,17)/b9-5-

InChIKey

WXMCOLGPDOYHNK-UITAMQMPSA-N

Chemical Structure

2D Structure

CAS: 871085-49-3

CID: 2295463

Formula: C12H9NO5S

MW: 279.27

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	279.27
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	279.02014356
Monoisotopic Mass	279.02014356
Topological Polar Surface Area	118 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	426
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

Catalog	Name
562779	TCS-3035
256879-01	TCS 3035
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