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

C14H10Cl2FN3S — CID 43740982

IUPAC5,7-dichloro-N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCC(Nc1c(Cl)cc(Cl)c2nsnc12)c1ccc(F)cc1
InChIInChI=1S/C14H10Cl2FN3S/c1-7(8-2-4-9(17)5-3-8)18-12-10(15)6-11(16)13-14(12)20-21-19-13/h2-7,18H,1H3
InChIKeyISKJBSZOMWYURK-UHFFFAOYSA-N
MW342.23 g/mol
LogP5.31
Rot. Bonds3

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

5,7-dichloro-N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740982) has the molecular formula C14H10Cl2FN3S and a molecular weight of 342.23 g/mol. Its IUPAC name is 5,7-dichloro-N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID43740982
Molecular FormulaC14H10Cl2FN3S
Molecular Weight342.23 g/mol
Exact Mass341.00
IUPAC Name5,7-dichloro-N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCC(Nc1c(Cl)cc(Cl)c2nsnc12)c1ccc(F)cc1
InChIInChI=1S/C14H10Cl2FN3S/c1-7(8-2-4-9(17)5-3-8)18-12-10(15)6-11(16)13-14(12)20-21-19-13/h2-7,18H,1H3
InChIKeyISKJBSZOMWYURK-UHFFFAOYSA-N
XLogP5.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.23
LogP ≤ 55.31
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-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine (CID 43740982) is 5,7-dichloro-N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine is CC(Nc1c(Cl)cc(Cl)c2nsnc12)c1ccc(F)cc1.
What is the InChIKey of 5,7-dichloro-N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is ISKJBSZOMWYURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FN3S/c1-7(8-2-4-9(17)5-3-8)18-12-10(15)6-11(16)13-14(12)20-21-19-13/h2-7,18H,1H3.
What are the key properties of 5,7-dichloro-N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 342.23 g/mol, XLogP of 5.31, 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-[1-(4-fluorophenyl)ethyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).