N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine

C13H6Cl2N4S2 — CID 65473750

IUPACN-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
SMILESClc1cc(Cl)c2nsnc2c1Nc1nc2ccccc2s1
InChIInChI=1S/C13H6Cl2N4S2/c14-6-5-7(15)11-12(19-21-18-11)10(6)17-13-16-8-3-1-2-4-9(8)20-13/h1-5H,(H,16,17)
InChIKeyIWWLZKPUFFSAHQ-UHFFFAOYSA-N
MW353.26 g/mol
LogP5.35
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine

N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine (PubChem CID 65473750) has the molecular formula C13H6Cl2N4S2 and a molecular weight of 353.26 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
PubChem CID65473750
Molecular FormulaC13H6Cl2N4S2
Molecular Weight353.26 g/mol
Exact Mass351.94
IUPAC NameN-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
SMILESClc1cc(Cl)c2nsnc2c1Nc1nc2ccccc2s1
InChIInChI=1S/C13H6Cl2N4S2/c14-6-5-7(15)11-12(19-21-18-11)10(6)17-13-16-8-3-1-2-4-9(8)20-13/h1-5H,(H,16,17)
InChIKeyIWWLZKPUFFSAHQ-UHFFFAOYSA-N
XLogP5.35
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.26
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine (CID 65473750) is N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine is Clc1cc(Cl)c2nsnc2c1Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The InChIKey is IWWLZKPUFFSAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N4S2/c14-6-5-7(15)11-12(19-21-18-11)10(6)17-13-16-8-3-1-2-4-9(8)20-13/h1-5H,(H,16,17).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine has a molecular weight of 353.26 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5,7-dichloro-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65473750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).