기본 정보
- CAS
333340-31-1- 표준 SMILES
CC1(C)c2sn(-c3ccc(Cl)c(F)c3)c(=S)c2-c2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O- InChIKey
XKPXBTLKITZIIJ-UHFFFAOYSA-N- 분자식
- C28H19ClFN3O3S2
- 평균 분자량
- 564.1 g/mol
- 단동위원소 질량
- 563.0540397
이름 및 식별자
- 우선 이름
- 2-[2-[2-(4-Chloro-3-fluorophenyl)-4,4-dimethyl-1-sulfanylidene-[1,2]thiazolo[5,4-c]quinolin-5-yl]-2-oxoethyl]isoindole-1,3-dione
- IUPAC
- 2-[2-[2-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-sulfanylidene-[1,2]thiazolo[5,4-c]quinolin-5-yl]-2-oxoethyl]isoindole-1,3-dione
- 영어명
- 2-[2-(2-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-thioxo-1,4-dihydroisothiazolo[5,4-c]quinolin-5(2H)-yl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
- 분자식
- C28H19ClFN3O3S2
- 분자량
- 564.05
이름 및 동의어
ZINC00647650ZINC6476502-(2-(2-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-thioxo-1,2-dihydroisothiazolo[5,4-c]quinolin-5(4H)-yl)-2-oxoethyl)isoindoline-1,3-dione2-[2-(2-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-thioxo-1,4-dihydroisothiazolo[5,4-c]quinolin-5(2H)-yl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dioneOprea1_793762MFCD01156234STK034376AKOS0053820842-[2-[2-(4-chloro-3-fluorophenyl)-4,4-dimethyl-1-sulfanylidene-[1,2]thiazolo[5,4-c]quinolin-5-yl]-2-oxoethyl]isoindole-1,3-dioneZINC000000647650AG-690/12000028Clc1ccc(cc1F)n1sc2c(c1=S)c1ccccc1N(C2(C)C)C(=O)CN1C(=O)c2c(C1=O)cccc2
이름 더 보기
1H-Isoindole-1,3(2H)-dione, 2-[2-[2-(4-chloro-3-fluorophenyl)-1,4-dihydro-4,4-dimethyl-1-thioxoisothiazolo[5,4-c]quinolin-5(2H)-yl]-2-oxoethyl]-
2(2(2(4CHLORO3FLUOROPHENYL)44DIMETHYL1SULFANYLIDENE(12)THIAZOLO(54C)QUINOLIN5YL)2OXOETHYL)ISOINDOLE13DIONE2(2(2(4chloro3fluorophenyl)44dimethyl1thioxo12dihydroisothiazolo(54c)quinolin5(4H)yl)2oxoethyl)isoindoline13dione2(2(2(4CHLORO3FLUOROPHENYL)44DIMETHYL1THIOXO14DIHYDRO(12)THIAZOLO(54C)QUINOLIN5(2H)YL)2OXOETHYL)1HISOINDOLE13(2H)DIONE2(2(2(4CHLORO3FLUOROPHENYL)44DIMETHYL1THIOXO14DIHYDROISOTHIAZOLO(54C)QUINOLIN5(2H)YL)2OXOETHYL)1HISOINDOLE13(2H)DIONECC1(C2=C(C3=CC=CC=C3N1C(=O)CN4C(=O)C5=CC=CC=C5C4=O)C(=S)N(S2)C6=CC(=C(C=C6)Cl)F)C
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 118 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 1,080
물리화학적 성질
- 끓는 점
- 778.8 · 778.8±70.0 °C(Predicted)
- 밀도
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -1.13 · -1.13±0.40(Predicted)
화학 및 산업
공급사2 곳
PHARMEKS Ltd.[email protected]
SPECS[email protected]
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