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

C15H13Cl2N3S — CID 43740917

IUPAC5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCCc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1
InChIInChI=1S/C15H13Cl2N3S/c1-2-9-3-5-10(6-4-9)8-18-13-11(16)7-12(17)14-15(13)20-21-19-14/h3-7,18H,2,8H2,1H3
InChIKeyVTNHAUTVBXNQFL-UHFFFAOYSA-N
MW338.26 g/mol
LogP5.17
Rot. Bonds4

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

5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740917) has the molecular formula C15H13Cl2N3S and a molecular weight of 338.26 g/mol. Its IUPAC name is 5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID43740917
Molecular FormulaC15H13Cl2N3S
Molecular Weight338.26 g/mol
Exact Mass337.02
IUPAC Name5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCCc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1
InChIInChI=1S/C15H13Cl2N3S/c1-2-9-3-5-10(6-4-9)8-18-13-11(16)7-12(17)14-15(13)20-21-19-14/h3-7,18H,2,8H2,1H3
InChIKeyVTNHAUTVBXNQFL-UHFFFAOYSA-N
XLogP5.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.26
LogP ≤ 55.17
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-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 43740917) is 5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine is CCc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1.
What is the InChIKey of 5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is VTNHAUTVBXNQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3S/c1-2-9-3-5-10(6-4-9)8-18-13-11(16)7-12(17)14-15(13)20-21-19-14/h3-7,18H,2,8H2,1H3.
What are the key properties of 5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 338.26 g/mol, XLogP of 5.17, 4 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-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).