2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile

C12H5Cl2N5S — CID 65474165

IUPAC2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C12H5Cl2N5S/c13-7-4-8(14)10-11(19-20-18-10)9(7)17-12-6(5-15)2-1-3-16-12/h1-4H,(H,16,17)
InChIKeyOBTUBMSXVNLNBQ-UHFFFAOYSA-N
MW322.18 g/mol
LogP4.01
Rot. Bonds2

About 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile

2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile (PubChem CID 65474165) has the molecular formula C12H5Cl2N5S and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile
PubChem CID65474165
Molecular FormulaC12H5Cl2N5S
Molecular Weight322.18 g/mol
Exact Mass320.96
IUPAC Name2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1Nc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C12H5Cl2N5S/c13-7-4-8(14)10-11(19-20-18-10)9(7)17-12-6(5-15)2-1-3-16-12/h1-4H,(H,16,17)
InChIKeyOBTUBMSXVNLNBQ-UHFFFAOYSA-N
XLogP4.01
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile (CID 65474165) is 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile is N#Cc1cccnc1Nc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile?
The InChIKey is OBTUBMSXVNLNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2N5S/c13-7-4-8(14)10-11(19-20-18-10)9(7)17-12-6(5-15)2-1-3-16-12/h1-4H,(H,16,17).
What are the key properties of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile?
2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile has a molecular weight of 322.18 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 65474165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).