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51287-57-1

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Basic Information
CAS No.: 51287-57-1
Name: 5-(benzoylamino)-N-(4-chlorophenyl)-3-methyl-4-isothiazolecarboxamide
Molecular Structure:
Molecular Structure of 51287-57-1 (5-(benzoylamino)-N-(4-chlorophenyl)-3-methyl-4-isothiazolecarboxamide)
Formula: C18H14ClN3O2S
Molecular Weight: 371.84
Synonyms: 3-Methyl-5-benzoylaminoisothiazole-4-carboxy-p-chlorophenylamide;5-Benzamido-4'-chloro-3-methyl-4-isothiazolecarboxanilide;Denotivir;ITCL;Vratizolin;Wratizolin;5-(Benzoylamino)-N-(4-chlorophenyl)-3-methyl-1,2-thiazole-4-carboxamide;5-(Benzoylamino)-N-(4-chlorophenyl)-3-methyl-4-isothiazolecarboxamide;p-Chlorophenylamide of 3-methyl-5-benzoylaminoizothiazole-4-;
EINECS: 259-028-9
Density: 1.44 g/cm3
Boiling Point: 360 °C at 760 mmHg
Flash Point: 171.5 °C
PSA: 99.33000
LogP: 4.75550
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Specification

The 4-Isothiazolecarboxamide,5-(benzoylamino)-N-(4-chlorophenyl)-3-methyl-, with the CAS registry number 51287-57-1, is also known as 5-(Benzoylamino)-N-(4-chlorophenyl)-3-methyl-4-isothiazolecarboxamide. It belongs to the product category of APIs. This chemical's molecular formula is C18H14ClN3O2S and molecular weight is 371.84. What's more, its systematic name is 5-(Benzoylamino)-N-(4-chlorophenyl)-3-methyl-1,2-thiazole-4-carboxamide. Its classification code is Drug / Therapeutic Agent.

Physical properties of 4-Isothiazolecarboxamide,5-(benzoylamino)-N-(4-chlorophenyl)-3-methyl- are: (1)ACD/LogP: 3.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.98; (4)ACD/LogD (pH 7.4): 3.98; (5)ACD/BCF (pH 5.5): 622.29; (6)ACD/BCF (pH 7.4): 626.15; (7)ACD/KOC (pH 5.5): 3473.3; (8)ACD/KOC (pH 7.4): 3494.83; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.75 Å2; (13)Index of Refraction: 1.716; (14)Molar Refractivity: 101.59 cm3; (15)Molar Volume: 258.1 cm3; (16)Polarizability: 40.27×10-24 cm3; (17)Surface Tension: 66.6 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 171.5 °C; (20)Enthalpy of Vaporization: 60.56 kJ/mol; (21)Boiling Point: 360 °C at 760 mmHg; (22)Vapour Pressure: 2.29E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NSC(=C1C(=O)NC2=CC=C(C=C2)Cl)NC(=O)C3=CC=CC=C3
(2)InChI: InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
(3)InChIKey: ZPBLNADJHWHOEP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 219mg/kg (219mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) Archivum Immunologiae et Therapiae Experimentalis. Vol. 28, Pg. 393, 1980.
Link to PubMed
mouse LD50 oral > 3gm/kg (3000mg/kg)   Archivum Immunologiae et Therapiae Experimentalis. Vol. 28, Pg. 393, 1980.
Link to PubMed
rat LD50 intraperitoneal 330mg/kg (330mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) Archivum Immunologiae et Therapiae Experimentalis. Vol. 28, Pg. 393, 1980.
Link to PubMed
rat LD50 oral > 3gm/kg (3000mg/kg)   Archivum Immunologiae et Therapiae Experimentalis. Vol. 28, Pg. 393, 1980.
Link to PubMed