2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile

C15H11N3S — CID 11821524

IUPAC2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile
SMILESCNc1ccc(-c2nc3ccc(C#N)cc3s2)cc1
InChIInChI=1S/C15H11N3S/c1-17-12-5-3-11(4-6-12)15-18-13-7-2-10(9-16)8-14(13)19-15/h2-8,17H,1H3
InChIKeyXEUSQSOUNJDUPX-UHFFFAOYSA-N
MW265.34 g/mol
LogP3.88
Rot. Bonds2

About 2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile

2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile (PubChem CID 11821524) has the molecular formula C15H11N3S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile
PubChem CID11821524
Molecular FormulaC15H11N3S
Molecular Weight265.34 g/mol
Exact Mass265.07
IUPAC Name2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile
SMILESCNc1ccc(-c2nc3ccc(C#N)cc3s2)cc1
InChIInChI=1S/C15H11N3S/c1-17-12-5-3-11(4-6-12)15-18-13-7-2-10(9-16)8-14(13)19-15/h2-8,17H,1H3
InChIKeyXEUSQSOUNJDUPX-UHFFFAOYSA-N
XLogP3.88
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile (CID 11821524) is 2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile is CNc1ccc(-c2nc3ccc(C#N)cc3s2)cc1.
What is the InChIKey of 2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile?
The InChIKey is XEUSQSOUNJDUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S/c1-17-12-5-3-11(4-6-12)15-18-13-7-2-10(9-16)8-14(13)19-15/h2-8,17H,1H3.
What are the key properties of 2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile?
2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile has a molecular weight of 265.34 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)phenyl]-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 11821524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).