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

C11H6Cl3N3S2 — CID 43740889

IUPAC5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESClc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)s1
InChIInChI=1S/C11H6Cl3N3S2/c12-6-3-7(13)10-11(17-19-16-10)9(6)15-4-5-1-2-8(14)18-5/h1-3,15H,4H2
InChIKeyBEWJGDOXIQGRID-UHFFFAOYSA-N
MW350.68 g/mol
LogP5.33
Rot. Bonds3

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

5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740889) has the molecular formula C11H6Cl3N3S2 and a molecular weight of 350.68 g/mol. Its IUPAC name is 5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID43740889
Molecular FormulaC11H6Cl3N3S2
Molecular Weight350.68 g/mol
Exact Mass348.91
IUPAC Name5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESClc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)s1
InChIInChI=1S/C11H6Cl3N3S2/c12-6-3-7(13)10-11(17-19-16-10)9(6)15-4-5-1-2-8(14)18-5/h1-3,15H,4H2
InChIKeyBEWJGDOXIQGRID-UHFFFAOYSA-N
XLogP5.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.68
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 43740889) is 5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine is Clc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)s1.
What is the InChIKey of 5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is BEWJGDOXIQGRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3N3S2/c12-6-3-7(13)10-11(17-19-16-10)9(6)15-4-5-1-2-8(14)18-5/h1-3,15H,4H2.
What are the key properties of 5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 350.68 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-[(5-chlorothiophen-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).