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81154-02-1 | (E);-2-Mercapto-5-(3-methoxybenzylidene);thiazol-4(5H);-one
CAS No: 81154-02-1 Catalog No: AG004ZQE MDL No:MFCD04969031
Product Description
Catalog Number:
AG004ZQE
Chemical Name:
(E);-2-Mercapto-5-(3-methoxybenzylidene);thiazol-4(5H);-one
CAS Number:
81154-02-1
Molecular Formula:
C11H9NO2S2
Molecular Weight:
251.3247
MDL Number:
MFCD04969031
IUPAC Name:
(5E)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
InChI:
InChI=1S/C11H9NO2S2/c1-14-8-4-2-3-7(5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6+
InChI Key:
ZXBRDIMYFRPBGK-RMKNXTFCSA-N
SMILES:
COc1cccc(c1)/C=C\1/SC(=NC1=O)S
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
251.007g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.318g/mol
Monoisotopic Mass:
251.007g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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