2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline

C27H22N2S — CID 138712488

IUPAC2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline
SMILESCc1ccc(C)c(-c2cc(-c3ccccc3)c3nc(-c4ccccc4N)sc3c2)c1
InChIInChI=1S/C27H22N2S/c1-17-12-13-18(2)22(14-17)20-15-23(19-8-4-3-5-9-19)26-25(16-20)30-27(29-26)21-10-6-7-11-24(21)28/h3-16H,28H2,1-2H3
InChIKeyUAOJSCXNOLQNEM-UHFFFAOYSA-N
MW406.55 g/mol
LogP7.50
Rot. Bonds3

About 2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline

2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline (PubChem CID 138712488) has the molecular formula C27H22N2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline.

Molecular Properties

Compound Name2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline
PubChem CID138712488
Molecular FormulaC27H22N2S
Molecular Weight406.55 g/mol
Exact Mass406.15
IUPAC Name2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline
SMILESCc1ccc(C)c(-c2cc(-c3ccccc3)c3nc(-c4ccccc4N)sc3c2)c1
InChIInChI=1S/C27H22N2S/c1-17-12-13-18(2)22(14-17)20-15-23(19-8-4-3-5-9-19)26-25(16-20)30-27(29-26)21-10-6-7-11-24(21)28/h3-16H,28H2,1-2H3
InChIKeyUAOJSCXNOLQNEM-UHFFFAOYSA-N
XLogP7.50
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline?
The IUPAC name of 2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline (CID 138712488) is 2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline.
What is the SMILES notation for 2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline?
The canonical SMILES for 2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline is Cc1ccc(C)c(-c2cc(-c3ccccc3)c3nc(-c4ccccc4N)sc3c2)c1.
What is the InChIKey of 2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline?
The InChIKey is UAOJSCXNOLQNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2S/c1-17-12-13-18(2)22(14-17)20-15-23(19-8-4-3-5-9-19)26-25(16-20)30-27(29-26)21-10-6-7-11-24(21)28/h3-16H,28H2,1-2H3.
What are the key properties of 2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline?
2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline has a molecular weight of 406.55 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline is sourced from PubChem (CID 138712488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).