4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol

C14H12ClN3O2S — CID 65473266

IUPAC4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol
SMILESCC(Nc1c(Cl)ccc2nsnc12)c1ccc(O)cc1O
InChIInChI=1S/C14H12ClN3O2S/c1-7(9-3-2-8(19)6-12(9)20)16-13-10(15)4-5-11-14(13)18-21-17-11/h2-7,16,19-20H,1H3
InChIKeyFOBMELUZKDUDTJ-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.93
Rot. Bonds3

About 4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol

4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol (PubChem CID 65473266) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol
PubChem CID65473266
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol
SMILESCC(Nc1c(Cl)ccc2nsnc12)c1ccc(O)cc1O
InChIInChI=1S/C14H12ClN3O2S/c1-7(9-3-2-8(19)6-12(9)20)16-13-10(15)4-5-11-14(13)18-21-17-11/h2-7,16,19-20H,1H3
InChIKeyFOBMELUZKDUDTJ-UHFFFAOYSA-N
XLogP3.93
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol 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

5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65473673
5-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65474428
2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol
CID 65475422
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine
CID 103390190
4-[1-[(5-chloro-1,3-benzothiazol-4-yl)amino]ethyl]-3-fluorophenol
CID 107714756
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile
CID 65476242
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107572336
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504
4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol
CID 104722788
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-hydroxybenzenesulfonamide
CID 81265299

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol (CID 65473266) is 4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol is CC(Nc1c(Cl)ccc2nsnc12)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol?
The InChIKey is FOBMELUZKDUDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-7(9-3-2-8(19)6-12(9)20)16-13-10(15)4-5-11-14(13)18-21-17-11/h2-7,16,19-20H,1H3.
What are the key properties of 4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol?
4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol has a molecular weight of 321.79 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 65473266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).