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Basic Information
CAS No.: 6300-45-4
Name: 3-({4-[(4-nitrophenyl)sulfanyl]phenyl}hydrazono)quinoline-2,4(1H,3H)-dione
Molecular Structure:
Molecular Structure of 6300-45-4 (3-({4-[(4-nitrophenyl)sulfanyl]phenyl}hydrazono)quinoline-2,4(1H,3H)-dione)
Formula: C21H14N4O4S
Molecular Weight: 418.4253
Synonyms: 2,4-Quinolinediol,3-[[p-[(p-nitrophenyl)thio]phenyl]azo]- (8CI);NSC 45587;
Density: 1.46 g/cm3
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Specification

The 2(1H)-Quinolinone, 4-hydroxy-3-[2-[4-[(4-nitrophenyl)thio]phenyl]diazenyl]-, with the CAS registry number 6300-45-4, is also known as NSC 45587. This chemical's molecular formula is C21H14N4O4S and molecular weight is 418.4253. What's more, its IUPAC name is 3-[[4-(4-Nitrophenyl)sulfanylphenyl]hydrazinylidene]-1H-quinoline-2, 4-dione.

Physical properties about 2(1H)-Quinolinone, 4-hydroxy-3-[2-[4-[(4-nitrophenyl)thio]phenyl]diazenyl]- are: (1)ACD/LogP: 4.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.11; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 781.2; (6)ACD/BCF (pH 7.4): 212.68; (7)ACD/KOC (pH 5.5): 4053.51; (8)ACD/KOC (pH 7.4): 1103.59; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 124.1 Å2; (13)Index of Refraction: 1.727; (14)Molar Refractivity: 113.46 cm3; (15)Molar Volume: 284.9 cm3; (16)Polarizability: 44.98×10-24 cm3; (17)Surface Tension: 65.8 dyne/cm; (18)Density: 1.46 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c4ccc(Sc1ccc(cc1)NN=C3C(=O)c2c(cccc2)NC3=O)cc4
(2) InChI: InChI=1/C21H14N4O4S/c26-20-17-3-1-2-4-18(17)22-21(27)19(20)24-23-13-5-9-15(10-6-13)30-16-11-7-14(8-12-16)25(28)29/h1-12,23H,(H,22,27)
(3) InChIKey: BBUJUZVKENVRMA-UHFFFAOYAZ