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| CAS No.: | 147366-41-4 |
|---|---|
| Name: | MKT 077 |
| Molecular Structure: | |
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| Formula: | C21H22ClN3OS2 |
| Molecular Weight: | 432.01 |
| Synonyms: | FJ 776;Pyridinium,1-ethyl-2-[[3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene]methyl]-,chloride (9CI);1-Ethyl-2-{(Z)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl}pyridinium chloride;Pyridinium,1-ethyl-2-[[3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene]methyl]-,chloride (1:1); |
| PSA: | 87.29000 |
| LogP: | 0.19120 |
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Specification
The MKT 077, with the CAS registry number 147366-41-4, is also known as Pyridinium,1-ethyl-2-[[3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene]methyl]-,chloride (1:1). This chemical's molecular formula is C21H22ClN3OS2 and molecular weight is 432.0. What's more, its IUPAC name is (2Z,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. Its classification code is Drug / Therapeutic Agent.
Physical properties of MKT 077 are: (1)ACD/LogP: -1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.82; (4)ACD/LogD (pH 7.4): -1.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.45; (8)ACD/KOC (pH 7.4): 2.45; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 78.03 Å2.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCN1C(=CC2=CC=CC=[N+]2CC)SC(=C3N(C4=CC=CC=C4S3)C)C1=O.[Cl-]
(2)Isomeric SMILES: CCN1/C(=C/C2=CC=CC=[N+]2CC)/S/C(=C/3\N(C4=CC=CC=C4S3)C)/C1=O.[Cl-]
(3)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+; (4)InChIKey: VSKYOTRJSLYFHX-UXJRWBAGSA-M
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 50mg/kg (50mg/kg) | Journal of Medicinal Chemistry. Vol. 41, Pg. 130, 1998. | |
| mouse | LD50 | intravenous | 20mg/kg (20mg/kg) | Journal of Medicinal Chemistry. Vol. 41, Pg. 130, 1998. |