N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine

C13H7BrCl2FN3S — CID 43740901

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
SMILESFc1ccc(Br)cc1CNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C13H7BrCl2FN3S/c14-7-1-2-10(17)6(3-7)5-18-11-8(15)4-9(16)12-13(11)20-21-19-12/h1-4,18H,5H2
InChIKeyTYUYZYPHGHVGQI-UHFFFAOYSA-N
MW407.10 g/mol
LogP5.51
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine

N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740901) has the molecular formula C13H7BrCl2FN3S and a molecular weight of 407.10 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
PubChem CID43740901
Molecular FormulaC13H7BrCl2FN3S
Molecular Weight407.10 g/mol
Exact Mass404.89
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
SMILESFc1ccc(Br)cc1CNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C13H7BrCl2FN3S/c14-7-1-2-10(17)6(3-7)5-18-11-8(15)4-9(16)12-13(11)20-21-19-12/h1-4,18H,5H2
InChIKeyTYUYZYPHGHVGQI-UHFFFAOYSA-N
XLogP5.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.10
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine (CID 43740901) is N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine is Fc1ccc(Br)cc1CNc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The InChIKey is TYUYZYPHGHVGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2FN3S/c14-7-1-2-10(17)6(3-7)5-18-11-8(15)4-9(16)12-13(11)20-21-19-12/h1-4,18H,5H2.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine has a molecular weight of 407.10 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).