IMR-1A

CAT: 0926-GNA86241-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-GNA86241-02Size:25 mg

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

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CAS Number

331862-41-0

MDL Number

MFCD04083080

Smiles

COC1=C (C=CC (=C1) C=C2C (=O) NC (=S) S2) OCC (=O) O

Molecular Formula

C13H11NO5S2

Molecular Weight

325.36 g/mol

Controlled

Chemical Information

{2-methoxy-4-[(E)-(4-oxo-2-sulfanyl-1,3-thiazol-5(4H)-ylidene)methyl]phenoxy}acetic acid

CAS Number	331862-41-0
PubChem CID	1354721
IUPAC Name	2-[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
Molecular Formula	C13H11NO5S2
Molecular Weight	325.4
XLogP	2.3
Topological Polar Surface Area	142
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	21
Formal Charge	0
Complexity	479

SMILES

COC1=C(C=CC(=C1)/C=C/2\C(=O)NC(=S)S2)OCC(=O)O

InChI

InChI=1S/C13H11NO5S2/c1-18-9-4-7(2-3-8(9)19-6-11(15)16)5-10-12(17)14-13(20)21-10/h2-5H,6H2,1H3,(H,15,16)(H,14,17,20)/b10-5+

InChIKey

DVBJNSKWHSGTDK-BJMVGYQFSA-N

Chemical Structure

2D Structure

CAS: 331862-41-0

CID: 1354721

Formula: C13H11NO5S2

MW: 325.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	325.4
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	325.00786480
Monoisotopic Mass	325.00786480
Topological Polar Surface Area	142 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	479
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