CAS 1287651-45-9 | 4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid | CAS Number 1287651-45-9

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1287651-45-9 | 4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

CAS No: 1287651-45-9 Catalog No: AG00J3QV MDL No:MFCD01909747

Product Description

Catalog Number:

AG00J3QV

Chemical Name:

4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

CAS Number:

1287651-45-9

Molecular Formula:

C11H7NO3S2

Molecular Weight:

265.3082

MDL Number:

MFCD01909747

IUPAC Name:

4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

InChI:

InChI=1S/C11H7NO3S2/c13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h1-5H,(H,14,15)(H,12,13,16)/b8-5-

InChI Key:

CEGWYNRNQDQLNJ-YVMONPNESA-N

SMILES:

OC(=O)c1ccc(cc1)/C=C/1\SC(=S)NC1=O

NSC Number:

409063

Properties

Complexity:

398

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

264.987g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

265.301g/mol

Monoisotopic Mass:

264.987g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

124A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.3

Literature

Title	Journal
5-benzylidenerhodanine and 5-benzylidene-2-4-thiazolidinedione based antibacterials.	Bioorganic & medicinal chemistry letters 20120415
New cholesterol esterase inhibitors based on rhodanine and thiazolidinedione scaffolds.	Bioorganic & medicinal chemistry 20111215