2-아미노-5-(4-클로로벤질티오)1,3,4-티아디아졸

5-(((4-Chlorophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine

HCID 351887

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 72836-33-0
표준 SMILES: Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: SPABJFQNGHSGMG-UHFFFAOYSA-N
분자식: C9H8ClN3S2
평균 분자량: 257.8 g/mol
단동위원소 질량: 256.98481694

개요

5-[(4-chlorophenyl)methylthio]-1,3,4-thiadiazol-2-amine is an aryl sulfide.

이름 및 식별자

우선 이름: 5-(((4-Chlorophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine
IUPAC: 5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
현지명: 2-아미노-5-(4-클로로벤질티오)1,3,4-티아디아졸
영어명: 2-Amino-5-(4-chlorobenzylthio)1,3,4-thiadiazole
분자식: C9H8ClN3S2
분자량: 257.76

이름 및 동의어

72836-33-05-(((4-Chlorophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine5-[[(4-Chlorophenyl)methyl]thio]-1,3,4-thiadiazol-2-amineRefChem:2990202-Amino-5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazoleRegacin5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amineMFCD001140625-[(4-chlorobenzyl)thio]-1,3,4-thiadiazol-2-amine5-((4-Chlorobenzyl)thio)-1,3,4-thiadiazol-2-amineNSC-523933

이름 더 보기

2-아미노-5-(4-클로로벤질티오)1,3,4-티아디아졸TIMTEC-BB SBB0055942-Amino-5-(4-chlorobenzylthio)1,3,4-thiadiazole[5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazol-2-yl]amine5-[(4-chlorophenyl)methylthio]-1,3,4-thiadiazol-2-amine

5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-ylamine2-amino-5-(4-chlorobenzylthio)-1,3,4-thiadiazole5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine5-[(4-chlorophenyl)methylthio]-1,3,4-thiadiazole-2-ylamine1,3,4-Thiadiazol-2-amine, 5-[[(4-chlorophenyl)methyl]thio]-NSC523933Oprea1_370904Oprea1_807956

데이터베이스 식별자

CAS: 72836-33-0
PubChem CID: 351887
DTXSID: DTXSID60326096
ChEMBL: CHEMBL171279
ChEBI: CHEBI:121325
EC Number: 129-596-1
Nikkaji: J1.524.513A

물성

구조 계산 물성

XLogP: 3
극성 표면적: 105 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 200

물리화학적 성질

녹는점: 168 · 168-169 °C(Solv: ethyl acetate (141-78-6))
끓는 점: 443.8 · 443.8±47.0 °C(Predicted)
밀도: 1.5 · 1.50±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 100 mg/mL · DMSO: 100mg/mL
산도 계수 (pKa): 2.41 · 2.41±0.10(Predicted)
물리적 상태: powder
색상: pale yellow
InChI: 1S/C9H8ClN3S2/c10-7-3-1-6(2-4-7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)
InChIKey: SPABJFQNGHSGMG-UHFFFAOYSA-N

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2934999090
hazard_code: Xi
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

일반 설명An orally bioavailable, non-toxic, thio-thiadiazolamine compound that specifically inhibits the DNA-binding capacity of virulence regulator, RegA (IC50 = 1.7 μM in E. coli strain MC4100 (kfc-lacZ, pACYC184-regA), by interacting with amino acid residues within a conserved region of the DNA-binding domain, but without affecting RegA dimerization. Interacts with the double helix-turn-helix (HTH) domain that results in a loss of binding affinity of RegA for its DNA targets. This interaction appears to involve W188 and R223 residues that are conserved in several RegA homologs including ToxT, AggR, RegR, and Rns. Shown to be highly effective in reducing Citrobacter rodentium colonization when administered perorally to mice (~50 mg/kg) either 15 minutes before or 12 hours after bacterial inoculation. Reduces the ability of Rns and RegR to activate the transcription of their target promoters, but does not affect the activity of AggR and ToxT.Please note that the molecular weight for this compound is batch-specific due to variable water content.