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| CAS No.: | 6237-96-3 |
|---|---|
| Name: | 4,6-Dichloro-2-ethyl-5-pyrimidinamine |
| Molecular Structure: | |
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| Formula: | C18H13N3O3S2 |
| Molecular Weight: | 383.44 |
| Synonyms: | 4-Hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one; |
| Density: | 1.536 g/cm3 |
| Boiling Point: | 571.916 °C at 760 mmHg |
| Flash Point: | 299.684 °C |
| PSA: | 51.80000 |
| LogP: | 2.50920 |
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- 717878-06-31-(4-fluorophenyl)-4-nitro-1H-imidazole
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
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- Total:19 Page 1 of 1 1
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Specification
The 3-Hydroxy-5-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-4-(thiophene-2-carbonyl)-5H-pyrrol-2-one, with the CAS registry number 6237-96-3, is also known as 2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-5-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-4-(2-thienylcarbonyl)-. This chemical's molecular formula is C18H13N3O3S2 and molecular weight is 383.44. What's more, its IUPAC name is called 4-Hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
Physical properties about 3-Hydroxy-5-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-4-(thiophene-2-carbonyl)-5H-pyrrol-2-one are: (1)ACD/LogP: 2.894; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 0.09; (5)ACD/BCF (pH 5.5): 8.49; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 81.48; (8)ACD/KOC (pH 7.4): 1.41; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 139.87 Å2; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 99.64 cm3; (15)Molar Volume: 249.605 cm3; (16)Polarizability: 39.5×10-24cm3; (17)Surface Tension: 82.849 dyne/cm; (18)Density: 1.536 g/cm3; (19)Flash Point: 299.684 °C; (20)Enthalpy of Vaporization: 90.203 kJ/mol; (21)Boiling Point: 571.916 °C at 760 mmHg ; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(/C2=C(\O)C(=O)N(c1nncs1)C2c3ccc(cc3)C)c4sccc4
(2) InChI: InChI=1S/C18H13N3O3S2/c1-10-4-6-11(7-5-10)14-13(15(22)12-3-2-8-25-12)16(23)17(24)21(14)18-20-19-9-26-18/h2-9,14,23H,1H3
(3) InChIKey: JHWLZFCJKWRFNJ-UHFFFAOYSA-N