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

C14H11Cl2N3S — CID 43740915

IUPAC5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1
InChIInChI=1S/C14H11Cl2N3S/c1-8-2-4-9(5-3-8)7-17-12-10(15)6-11(16)13-14(12)19-20-18-13/h2-6,17H,7H2,1H3
InChIKeyXJVUAZYXHOWOQY-UHFFFAOYSA-N
MW324.24 g/mol
LogP4.92
Rot. Bonds3

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

5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740915) has the molecular formula C14H11Cl2N3S and a molecular weight of 324.24 g/mol. Its IUPAC name is 5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID43740915
Molecular FormulaC14H11Cl2N3S
Molecular Weight324.24 g/mol
Exact Mass323.01
IUPAC Name5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1
InChIInChI=1S/C14H11Cl2N3S/c1-8-2-4-9(5-3-8)7-17-12-10(15)6-11(16)13-14(12)19-20-18-13/h2-6,17H,7H2,1H3
InChIKeyXJVUAZYXHOWOQY-UHFFFAOYSA-N
XLogP4.92
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 54.92
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-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 43740915) is 5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine is Cc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1.
What is the InChIKey of 5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is XJVUAZYXHOWOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3S/c1-8-2-4-9(5-3-8)7-17-12-10(15)6-11(16)13-14(12)19-20-18-13/h2-6,17H,7H2,1H3.
What are the key properties of 5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 324.24 g/mol, XLogP of 4.92, 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-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).