Methyl 4-{[(2-{1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methyl-1H-pyrazol-3-yl]ethylidene}hydrazino)-carbonothioyl]amino}-2-nitrobenzoate

HCID 72360033

기본 정보

표준 SMILES
COC(=O)c1ccc(NC(=S)NN=C(C)c2nn(C)c(-c3ccc(Cl)c(Cl)c3)c2O)cc1[N+](=O)[O-]
InChIKey
WRBGGTFEUVRRMR-UHFFFAOYSA-N
분자식
C21H18Cl2N6O5S
평균 분자량
537.4 g/mol
단동위원소 질량
536.0436443

이름 및 식별자

우선 이름
Methyl 4-{[(2-{1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methyl-1H-pyrazol-3-yl]ethylidene}hydrazino)-carbonothioyl]amino}-2-nitrobenzoate
IUPAC
methyl 4-[[1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate

이름 및 동의어

SCHEMBL1483435WRBGGTFEUVRRMR-UHFFFAOYSA-Nmethyl 4-{[(2-{1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methyl-1H-pyrazol-3-yl]ethylidene}-hydrazino)carbonothioyl]amino}-2-nitrobenzoateMethyl 4-{[(2-{1-[5-(3,4-dichlorophenyl)-4-hydroxy-1-methyl-1H-pyrazol-3-yl]ethylidene}hydrazino)-carbonothioyl]amino}-2-nitrobenzoate

데이터베이스 식별자

PubChem CID
72360033

물성

구조 계산 물성

XLogP
4.3
극성 표면적
179 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
8
회전 가능 결합 수
6
무거운 원자 수
35

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5건

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