2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol

C15H14ClN3OS — CID 65475422

IUPAC2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol
SMILESCCC(Nc1c(Cl)ccc2nsnc12)c1ccccc1O
InChIInChI=1S/C15H14ClN3OS/c1-2-11(9-5-3-4-6-13(9)20)17-14-10(16)7-8-12-15(14)19-21-18-12/h3-8,11,17,20H,2H2,1H3
InChIKeyKAJKZBHREMNESO-UHFFFAOYSA-N
MW319.82 g/mol
LogP4.61
Rot. Bonds4

About 2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol

2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol (PubChem CID 65475422) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol.

Molecular Properties

Compound Name2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol
PubChem CID65475422
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol
SMILESCCC(Nc1c(Cl)ccc2nsnc12)c1ccccc1O
InChIInChI=1S/C15H14ClN3OS/c1-2-11(9-5-3-4-6-13(9)20)17-14-10(16)7-8-12-15(14)19-21-18-12/h3-8,11,17,20H,2H2,1H3
InChIKeyKAJKZBHREMNESO-UHFFFAOYSA-N
XLogP4.61
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(2-methoxy-1-phenylethyl)-2,1,3-benzothiadiazol-4-amine
CID 103464333
4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol
CID 65473266
2-[1-(3,4-dichloroanilino)propyl]phenol
CID 43105604
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol
CID 65475457
N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65475994
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504
5-chloro-N-[cyclopropyl(phenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 65475618
6-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-ethylhexanamide
CID 65473951
2-[1-(3-chloro-2-methylanilino)propyl]phenol
CID 43101368
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
5-chloro-N-[1-(4-iodophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65473673
5-chloro-N-(4-chloro-1,2,5-thiadiazol-3-yl)-2,1,3-benzothiadiazol-4-amine
CID 65451949

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol?
The IUPAC name of 2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol (CID 65475422) is 2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol.
What is the SMILES notation for 2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol?
The canonical SMILES for 2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol is CCC(Nc1c(Cl)ccc2nsnc12)c1ccccc1O.
What is the InChIKey of 2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol?
The InChIKey is KAJKZBHREMNESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-2-11(9-5-3-4-6-13(9)20)17-14-10(16)7-8-12-15(14)19-21-18-12/h3-8,11,17,20H,2H2,1H3.
What are the key properties of 2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol?
2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol has a molecular weight of 319.82 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol is sourced from PubChem (CID 65475422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).