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Chemistry

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Also known as: Mkt 077, Mkt-077, Fj-776, 147366-41-4, Sdz-mkt-077, Akos024458258
Molecular Formula
C21H22ClN3OS2
Molecular Weight
432.0  g/mol
InChI Key
VSKYOTRJSLYFHX-UXJRWBAGSA-M

Fj-776
1 2D Structure

Fj-776

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2E,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one;chloride
2.1.2 InChI
InChI=1S/C21H22N3OS2.ClH/c1-4-23-13-9-8-10-15(23)14-18-24(5-2)20(25)19(27-18)21-22(3)16-11-6-7-12-17(16)26-21;/h6-14H,4-5H2,1-3H3;1H/q+1;/p-1/b21-19+;
2.1.3 InChI Key
VSKYOTRJSLYFHX-UXJRWBAGSA-M
2.1.4 Canonical SMILES
CCN1C(=CC2=CC=CC=[N+]2CC)SC(=C3N(C4=CC=CC=C4S3)C)C1=O.[Cl-]
2.1.5 Isomeric SMILES
CCN1/C(=C\C2=CC=CC=[N+]2CC)/S/C(=C/3\N(C4=CC=CC=C4S3)C)/C1=O.[Cl-]
2.2 Synonyms
2.2.1 MeSH Synonyms

1. 1-ethyl-2-((3-ethyl-5-(3-methylbenzothiazolin-2-yliden))-4-oxothiazolidin-2-ylidenemethyl)pyridium Chloride

2. Fj-776

3. Mkt 077

4. Mkt-077

2.2.2 Depositor-Supplied Synonyms

1. Mkt 077

2. Mkt-077

3. Fj-776

4. 147366-41-4

5. Sdz-mkt-077

6. Akos024458258

2.3 Create Date
2006-07-28
3 Chemical and Physical Properties
Molecular Weight 432.0 g/mol
Molecular Formula C21H22ClN3OS2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass431.0892824 g/mol
Monoisotopic Mass431.0892824 g/mol
Topological Polar Surface Area78 Ų
Heavy Atom Count28
Formal Charge0
Complexity647
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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