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

C13H8Cl2FN3S — CID 43740906

IUPAC5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESFc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1
InChIInChI=1S/C13H8Cl2FN3S/c14-9-5-10(15)12-13(19-20-18-12)11(9)17-6-7-1-3-8(16)4-2-7/h1-5,17H,6H2
InChIKeyJQSOOBQHAVRKPC-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.75
Rot. Bonds3

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

5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740906) has the molecular formula C13H8Cl2FN3S and a molecular weight of 328.20 g/mol. Its IUPAC name is 5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID43740906
Molecular FormulaC13H8Cl2FN3S
Molecular Weight328.20 g/mol
Exact Mass326.98
IUPAC Name5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESFc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1
InChIInChI=1S/C13H8Cl2FN3S/c14-9-5-10(15)12-13(19-20-18-12)11(9)17-6-7-1-3-8(16)4-2-7/h1-5,17H,6H2
InChIKeyJQSOOBQHAVRKPC-UHFFFAOYSA-N
XLogP4.75
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 43740906) is 5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine is Fc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1.
What is the InChIKey of 5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is JQSOOBQHAVRKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FN3S/c14-9-5-10(15)12-13(19-20-18-12)11(9)17-6-7-1-3-8(16)4-2-7/h1-5,17H,6H2.
What are the key properties of 5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 328.20 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).