기본 정보
- CAS
353469-60-0- 표준 SMILES
CC(=Nc1cc(Cl)ccc1O)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O- InChIKey
KFQYFYCHGIKLOS-UHFFFAOYSA-N- 분자식
- C19H12ClF3N4O2S
- 평균 분자량
- 452.8 g/mol
이름 및 식별자
- 우선 이름
- (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-(5-chloro-2-hydroxyanilino)ethylidene]-5-(trifluoromethyl)pyrazol-3-one
- IUPAC
- 2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
- 영어명
- 2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-hydroxyphenyl)ethanimidoyl]-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one
- 분자식
- C19H12ClF3N4O2S
- 분자량
- 452.84
이름 및 동의어
353475-33-9(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-(5-chloro-2-hydroxyanilino)ethylidene]-5-(trifluoromethyl)pyrazol-3-one(E)-1-(benzo[d]thiazol-2-yl)-4-(1-((5-chloro-2-hydroxyphenyl)amino)ethylidene)-3-(trifluoromethyl)-1H-pyrazol-5(4H)-one2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-hydroxyphenyl)ethanimidoyl]-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-oneSTL046145STL169427AKOS003654222AKOS005699567(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(5-chloro-2-hydroxyanilino)ethylidene]-5-(trifluoromethyl)pyrazol-3-one2-(1,3-Benzothiazol-2-yl)-4-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-oneAJ-292/14242004AK-968/11563036
이름 더 보기
AK-968/12164022(4E)-2-(1,3-benzothiazol-2-yl)-4-{1-[(5-chloro-2-hydroxyphenyl)amino]ethylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one1-(1,3-benzothiazol-2-yl)-4-[(1E)-N-(5-chloro-2-hydroxyphenyl)ethanimidoyl]-3-(trifluoromethyl)-1H-pyrazol-5-ol
데이터베이스 식별자
- CAS
353469-60-0
물성
구조 계산 물성
- XLogP
- 5.2
- 극성 표면적
- 106 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 763
물리화학적 성질
- 끓는 점
- 565.478 · 565.478±60.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.613 · 1.613±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 6.408 · 6.408±0.48(predicted)
화학 및 산업
공급사1 곳
SPECS[email protected]
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