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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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1 USDMF

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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

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 Formula	C₂₁H₂₂ClN₃OS₂
Molecular Weight	432.0 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	431.0892824 g/mol
Monoisotopic Mass	431.0892824 g/mol
Topological Polar Surface Area	78 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	647
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2