[3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite

C18H10Br2N2S3 — CID 142714211

IUPAC[3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite
SMILESBrSc1cccc(-c2ccc(-c3cccc(SBr)c3)c3nsnc23)c1
InChIInChI=1S/C18H10Br2N2S3/c19-23-13-5-1-3-11(9-13)15-7-8-16(18-17(15)21-25-22-18)12-4-2-6-14(10-12)24-20/h1-10H
InChIKeyGUNLVFAEMZJEQC-UHFFFAOYSA-N
MW510.30 g/mol
LogP7.83
Rot. Bonds4

About [3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite

[3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite (PubChem CID 142714211) has the molecular formula C18H10Br2N2S3 and a molecular weight of 510.30 g/mol. Its IUPAC name is [3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite.

Molecular Properties

Compound Name[3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite
PubChem CID142714211
Molecular FormulaC18H10Br2N2S3
Molecular Weight510.30 g/mol
Exact Mass507.84
IUPAC Name[3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite
SMILESBrSc1cccc(-c2ccc(-c3cccc(SBr)c3)c3nsnc23)c1
InChIInChI=1S/C18H10Br2N2S3/c19-23-13-5-1-3-11(9-13)15-7-8-16(18-17(15)21-25-22-18)12-4-2-6-14(10-12)24-20/h1-10H
InChIKeyGUNLVFAEMZJEQC-UHFFFAOYSA-N
XLogP7.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.30
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole
CID 132539034
4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole
CID 170540541
4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole
CID 170274867
(3-fluorophenyl) thiohypobromite
CID 173469120
4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 129037947
N-phenyl-N-[4-(7-phenyl-2,1,3-benzothiadiazol-4-yl)phenyl]-3-[3-(N-[4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)phenyl]anilino)phenyl]aniline
CID 138468981
4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole
CID 175140946
2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium
CID 129260629
7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 20593658
4,7-bis[5-(5-methyl-3-phenylthiophen-2-yl)-3-phenylthiophen-2-yl]-2,1,3-benzothiadiazole
CID 58281853

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite?
The IUPAC name of [3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite (CID 142714211) is [3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite.
What is the SMILES notation for [3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite?
The canonical SMILES for [3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite is BrSc1cccc(-c2ccc(-c3cccc(SBr)c3)c3nsnc23)c1.
What is the InChIKey of [3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite?
The InChIKey is GUNLVFAEMZJEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br2N2S3/c19-23-13-5-1-3-11(9-13)15-7-8-16(18-17(15)21-25-22-18)12-4-2-6-14(10-12)24-20/h1-10H.
What are the key properties of [3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite?
[3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite has a molecular weight of 510.30 g/mol, XLogP of 7.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-bromosulfanylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl] thiohypobromite is sourced from PubChem (CID 142714211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).