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

C15H13Cl2N3S — CID 63447211

IUPAC5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCc1cccc(CNc2c(Cl)cc(Cl)c3nsnc23)c1C
InChIInChI=1S/C15H13Cl2N3S/c1-8-4-3-5-10(9(8)2)7-18-13-11(16)6-12(17)14-15(13)20-21-19-14/h3-6,18H,7H2,1-2H3
InChIKeyQYIQUVRDLACVPG-UHFFFAOYSA-N
MW338.26 g/mol
LogP5.23
Rot. Bonds3

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

5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 63447211) has the molecular formula C15H13Cl2N3S and a molecular weight of 338.26 g/mol. Its IUPAC name is 5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID63447211
Molecular FormulaC15H13Cl2N3S
Molecular Weight338.26 g/mol
Exact Mass337.02
IUPAC Name5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
SMILESCc1cccc(CNc2c(Cl)cc(Cl)c3nsnc23)c1C
InChIInChI=1S/C15H13Cl2N3S/c1-8-4-3-5-10(9(8)2)7-18-13-11(16)6-12(17)14-15(13)20-21-19-14/h3-6,18H,7H2,1-2H3
InChIKeyQYIQUVRDLACVPG-UHFFFAOYSA-N
XLogP5.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.26
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,7-dichloro-N-[(2-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740914
5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740915
3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol
CID 43740960
5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740917
5,7-dichloro-N-[(2,4-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740909
5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740906
N-[(2,3-dimethylphenyl)methyl]-2,4,6-trimethylaniline
CID 55191577
5,7-dichloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 65476221
N-[(5-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 43740957
N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 65473505
N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 65473307
5,7-dichloro-N-methyl-2,1,3-benzothiadiazol-4-amine
CID 63090384

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine (CID 63447211) is 5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine is Cc1cccc(CNc2c(Cl)cc(Cl)c3nsnc23)c1C.
What is the InChIKey of 5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is QYIQUVRDLACVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3S/c1-8-4-3-5-10(9(8)2)7-18-13-11(16)6-12(17)14-15(13)20-21-19-14/h3-6,18H,7H2,1-2H3.
What are the key properties of 5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 338.26 g/mol, XLogP of 5.23, 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-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 63447211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).