2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline

C29H26N2S — CID 138712126

IUPAC2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline
SMILESCCCCc1cc(-c2cccc(-c3ccccc3)c2)c2nc(-c3ccccc3N)sc2c1
InChIInChI=1S/C29H26N2S/c1-2-3-10-20-17-25(23-14-9-13-22(19-23)21-11-5-4-6-12-21)28-27(18-20)32-29(31-28)24-15-7-8-16-26(24)30/h4-9,11-19H,2-3,10,30H2,1H3
InChIKeyCGYGEHPUHPIFIJ-UHFFFAOYSA-N
MW434.61 g/mol
LogP8.22
Rot. Bonds6

About 2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline

2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline (PubChem CID 138712126) has the molecular formula C29H26N2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline.

Molecular Properties

Compound Name2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline
PubChem CID138712126
Molecular FormulaC29H26N2S
Molecular Weight434.61 g/mol
Exact Mass434.18
IUPAC Name2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline
SMILESCCCCc1cc(-c2cccc(-c3ccccc3)c2)c2nc(-c3ccccc3N)sc2c1
InChIInChI=1S/C29H26N2S/c1-2-3-10-20-17-25(23-14-9-13-22(19-23)21-11-5-4-6-12-21)28-27(18-20)32-29(31-28)24-15-7-8-16-26(24)30/h4-9,11-19H,2-3,10,30H2,1H3
InChIKeyCGYGEHPUHPIFIJ-UHFFFAOYSA-N
XLogP8.22
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-butyl-4-(4-iodophenyl)-1,3-benzothiazol-2-yl]naphthalen-1-ol
CID 138712469
2-[6-(2,5-dimethylphenyl)-4-phenyl-1,3-benzothiazol-2-yl]aniline
CID 138712488
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole
CID 170681559
2-[4-naphthalen-1-yl-6-(3-phenylphenyl)-1,3-benzothiazol-2-yl]phenol
CID 138712038
N-[2-(6-butyl-4-dibenzofuran-4-yl-1,3-benzothiazol-2-yl)phenyl]-1-naphthalen-1-ylmethanimine
CID 138712330
4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzothiazole
CID 145437093
4-butyl-2-phenyl-1,3-thiazol-5-amine
CID 62077156
2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline
CID 56976684
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
5-butyl-2,4-diphenyl-1,3-thiazole
CID 58626562
2-[3-(2-aminophenyl)phenyl]aniline
CID 69336555
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole
CID 153310015

Frequently Asked Questions

What is the IUPAC name of 2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline?
The IUPAC name of 2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline (CID 138712126) is 2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline.
What is the SMILES notation for 2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline?
The canonical SMILES for 2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline is CCCCc1cc(-c2cccc(-c3ccccc3)c2)c2nc(-c3ccccc3N)sc2c1.
What is the InChIKey of 2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline?
The InChIKey is CGYGEHPUHPIFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2S/c1-2-3-10-20-17-25(23-14-9-13-22(19-23)21-11-5-4-6-12-21)28-27(18-20)32-29(31-28)24-15-7-8-16-26(24)30/h4-9,11-19H,2-3,10,30H2,1H3.
What are the key properties of 2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline?
2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline has a molecular weight of 434.61 g/mol, XLogP of 8.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline is sourced from PubChem (CID 138712126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).