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494763-23-4

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Basic Information
CAS No.: 494763-23-4
Name: 2-[5-(3-CHLOROBENZYLTHIO)-1,3,4-THIADIAZOL-2-YLTHIO]-N-PHENYLACETAMIDE
Molecular Structure:
Molecular Structure of 494763-23-4 (2-[5-(3-CHLOROBENZYLTHIO)-1,3,4-THIADIAZOL-2-YLTHIO]-N-PHENYLACETAMIDE)
Formula: C17H14ClN3OS3
Molecular Weight: 407.9606
Synonyms: 2-({5-[(3-Chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)-N-phenylacetamide;
Density: 1.46 g/cm3
PSA: 133.72000
LogP: 5.28760
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Specification

The Acetamide,2-[[5-[[(3-chlorophenyl)methyl]thio]-1,3,4-thiadiazol-2-yl]thio]-N-phenyl-, with the CAS registry number 494763-23-4, is also known as 2-({5-[(3-Chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)-N-phenylacetamide. This chemical's molecular formula is C17H14ClN3OS3 and molecular weight is 407.9606. What's more, it should be stored in condition of dry and cool.

Physical properties about Acetamide,2-[[5-[[(3-Chlorophenyl)methyl]thio]-1,3,4-thiadiazol-2-yl]thio]-N-phenyl- are: (1)ACD/LogP: 5.80; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.8; (4)ACD/LogD (pH 7.4): 5.8; (5)ACD/BCF (pH 5.5): 14937.79; (6)ACD/BCF (pH 7.4): 14937.82; (7)ACD/KOC (pH 5.5): 33848.63; (8)ACD/KOC (pH 7.4): 33848.7; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 124.93 Å2; (13)Index of Refraction: 1.708; (14)Molar Refractivity: 108.42 cm3; (15)Molar Volume: 277.9 cm3; (16)Polarizability: 42.98×10-24 cm3; (17)Surface Tension: 76.1 dyne/cm; (18)Density: 1.46 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Nc1ccccc1)CSc3nnc(SCc2cccc(Cl)c2)s3
(2) InChI: InChI=1/C17H14ClN3OS3/c18-13-6-4-5-12(9-13)10-23-16-20-21-17(25-16)24-11-15(22)19-14-7-2-1-3-8-14/h1-9H,10-11H2,(H,19,22)
(3) InChIKey: XLDRRFYGKDVSFY-UHFFFAOYAG