5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine

C13H7Cl3FN3S — CID 43740988

IUPAC5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESFc1cccc(Cl)c1CNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C13H7Cl3FN3S/c14-7-2-1-3-10(17)6(7)5-18-11-8(15)4-9(16)12-13(11)20-21-19-12/h1-4,18H,5H2
InChIKeyRZIUZLJISHUESB-UHFFFAOYSA-N
MW362.64 g/mol
LogP5.40
Rot. Bonds3

About 5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine

5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740988) has the molecular formula C13H7Cl3FN3S and a molecular weight of 362.64 g/mol. Its IUPAC name is 5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID43740988
Molecular FormulaC13H7Cl3FN3S
Molecular Weight362.64 g/mol
Exact Mass360.94
IUPAC Name5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESFc1cccc(Cl)c1CNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C13H7Cl3FN3S/c14-7-2-1-3-10(17)6(7)5-18-11-8(15)4-9(16)12-13(11)20-21-19-12/h1-4,18H,5H2
InChIKeyRZIUZLJISHUESB-UHFFFAOYSA-N
XLogP5.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.64
LogP ≤ 55.40
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-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 43740988) is 5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine is Fc1cccc(Cl)c1CNc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is RZIUZLJISHUESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3FN3S/c14-7-2-1-3-10(17)6(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 5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 362.64 g/mol, XLogP of 5.40, 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-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).