-
Name
3-[(4-Cyanophenyl)methyl]-N-(3-methyl-5-isothiazolyl)-alpha-oxo-1-indolizineacetamide
- EINECS
- CAS No. 501948-05-6
- Article Data2
- CAS DataBase
- Density 1.345 g/cm3
- Solubility
- Melting Point 233 °C
- Formula C22H16N4O2S
- Boiling Point
- Molecular Weight 400.45
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Rosabulin;STA 5312;2-[3-(4-cyanobenzyl)indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide;
- PSA 115.50000
- LogP 4.06108
Rosabulin Specification
The Rosabulin with the CAS number 501948-05-6 is also called 1-Indolizineacetamide,3-[(4-cyanophenyl)methyl]-N-(3-methyl-5-isothiazolyl)-a-oxo-. The IUPAC name is 2-[3-[(4-cyanophenyl)methyl]indolizin-1-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide. Its molecular formula is C22H16N4O2S. The classification code is Treatment of therapeutic resistant cancers.
The properties of the Rosabulin are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 111; (6)ACD/BCF (pH 7.4): 115; (7)ACD/KOC (pH 5.5): 941; (8)ACD/KOC (pH 7.4): 974; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 115.5 Å2; (13)Index of Refraction: 1.7; (14)Molar Refractivity: 115.05 cm3; (15)Molar Volume: 297.689 cm3; (16)Polarizability: 45.609×10-24cm3; (17)Surface Tension: 57.213 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1snc(c1)C)C(=O)c3cc(n2ccccc23)Cc4ccc(C#N)cc4
(2)InChI: InChI=1/C22H16N4O2S/c1-14-10-20(29-25-14)24-22(28)21(27)18-12-17(26-9-3-2-4-19(18)26)11-15-5-7-16(13-23)8-6-15/h2-10,12H,11H2,1H3,(H,24,28)
(3)InChIKey: IZZYUABKZYIINT-UHFFFAOYAF
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