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147366-52-7 | Benzothiazolium, 3-ethyl-2-[[3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene]methyl]-, acetate (1:1)
CAS No: 147366-52-7 Catalog No: AG001EUZ MDL No:
Product Description
Catalog Number:
AG001EUZ
Chemical Name:
Benzothiazolium, 3-ethyl-2-[[3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene]methyl]-, acetate (1:1)
CAS Number:
147366-52-7
Molecular Formula:
C25H25N3O3S3
Molecular Weight:
511.6793
IUPAC Name:
3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;acetate;trihydrate
InChI:
InChI=1S/C23H22N3OS3.C2H4O2.3H2O/c1-4-25-16-11-7-9-13-18(16)28-19(25)14-20-26(5-2)22(27)21(30-20)23-24(3)15-10-6-8-12-17(15)29-23;1-2(3)4;;;/h6-14H,4-5H2,1-3H3;1H3,(H,3,4);3*1H2/q+1;;;;/p-1
InChI Key:
OIPYXAYFUMBJIE-UHFFFAOYSA-M
SMILES:
[O-]C(=O)C.CCn1c(=Cc2sc3c([n+]2CC)cccc3)sc(=c2sc3c(n2C)cccc3)c1=O
Properties
Complexity:
780
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
565.137g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
565.718g/mol
Monoisotopic Mass:
565.137g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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