4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline

C29H24N2S — CID 3943071

IUPAC4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline
SMILESCc1cc2nc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2cc1C
InChIInChI=1S/C29H24N2S/c1-21-19-27-28(20-22(21)2)32-29(30-27)18-15-23-13-16-26(17-14-23)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,1-2H3
InChIKeyBSXWHZYMUPAWSW-UHFFFAOYSA-N
MW432.59 g/mol
LogP8.55
Rot. Bonds5

About 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline

4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline (PubChem CID 3943071) has the molecular formula C29H24N2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline
PubChem CID3943071
Molecular FormulaC29H24N2S
Molecular Weight432.59 g/mol
Exact Mass432.17
IUPAC Name4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline
SMILESCc1cc2nc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2cc1C
InChIInChI=1S/C29H24N2S/c1-21-19-27-28(20-22(21)2)32-29(30-27)18-15-23-13-16-26(17-14-23)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,1-2H3
InChIKeyBSXWHZYMUPAWSW-UHFFFAOYSA-N
XLogP8.55
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

chloroform;N,N-diphenyl-4-[(E)-2-[2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]ethenyl]aniline
CID 139044492
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N-methyl-2-nitro-N-phenylaniline
CID 3999104
3-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 6251725
5-methyl-2-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 8831196
2-[2-(2-chlorophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 5131646
N,N-dimethyl-4-[2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]aniline
CID 54266066
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
5,6-dimethyl-2-(2-naphthalen-1-ylethenyl)-1,3-benzothiazole
CID 4031043
5,6-dimethyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-benzothiazole
CID 6147969
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline (CID 3943071) is 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline is Cc1cc2nc(C=Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2cc1C.
What is the InChIKey of 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline?
The InChIKey is BSXWHZYMUPAWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2S/c1-21-19-27-28(20-22(21)2)32-29(30-27)18-15-23-13-16-26(17-14-23)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,1-2H3.
What are the key properties of 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline?
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline has a molecular weight of 432.59 g/mol, XLogP of 8.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 3943071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).