2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine

C13H8ClN5S2 — CID 65473675

IUPAC2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine
SMILESNc1ccc2nc(Nc3c(Cl)ccc4nsnc34)sc2c1
InChIInChI=1S/C13H8ClN5S2/c14-7-2-4-9-12(19-21-18-9)11(7)17-13-16-8-3-1-6(15)5-10(8)20-13/h1-5H,15H2,(H,16,17)
InChIKeyYLHGZISVACXPLW-UHFFFAOYSA-N
MW333.83 g/mol
LogP4.28
Rot. Bonds2

About 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine

2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine (PubChem CID 65473675) has the molecular formula C13H8ClN5S2 and a molecular weight of 333.83 g/mol. Its IUPAC name is 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine
PubChem CID65473675
Molecular FormulaC13H8ClN5S2
Molecular Weight333.83 g/mol
Exact Mass332.99
IUPAC Name2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine
SMILESNc1ccc2nc(Nc3c(Cl)ccc4nsnc34)sc2c1
InChIInChI=1S/C13H8ClN5S2/c14-7-2-4-9-12(19-21-18-9)11(7)17-13-16-8-3-1-6(15)5-10(8)20-13/h1-5H,15H2,(H,16,17)
InChIKeyYLHGZISVACXPLW-UHFFFAOYSA-N
XLogP4.28
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 65473750
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,6-difluorobenzene-1,4-diamine
CID 65475234
3,5-dichloro-6-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyridine-2,6-diamine
CID 102758727
5-chloro-N-(4-chloro-1,2,5-thiadiazol-3-yl)-2,1,3-benzothiadiazol-4-amine
CID 65451949
2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 55185596
4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine
CID 80843558
4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine
CID 80941681
N-(6-amino-1,3-benzothiazol-2-yl)-2-chlorobenzenesulfonamide
CID 28970981
5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine
CID 81036789
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide
CID 65473602
N-(2-chloro-5-methylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 107637469
2-N-quinolin-8-yl-1,3-benzothiazole-2,6-diamine
CID 63230957

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine (CID 65473675) is 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine is Nc1ccc2nc(Nc3c(Cl)ccc4nsnc34)sc2c1.
What is the InChIKey of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is YLHGZISVACXPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5S2/c14-7-2-4-9-12(19-21-18-9)11(7)17-13-16-8-3-1-6(15)5-10(8)20-13/h1-5H,15H2,(H,16,17).
What are the key properties of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine?
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 333.83 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 65473675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).