4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline

C48H37N5S2 — CID 139248883

IUPAC4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline
SMILESCCn1c(-c2ccc(-c3nccs3)s2)nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C48H37N5S2/c1-2-51-46(36-25-29-42(30-26-36)53(39-19-11-5-12-20-39)40-21-13-6-14-22-40)45(50-47(51)43-31-32-44(55-43)48-49-33-34-54-48)35-23-27-41(28-24-35)52(37-15-7-3-8-16-37)38-17-9-4-10-18-38/h3-34H,2H2,1H3
InChIKeyCZDUGYHYULJGSU-UHFFFAOYSA-N
MW747.99 g/mol
LogP14.03
Rot. Bonds11

About 4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline

4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline (PubChem CID 139248883) has the molecular formula C48H37N5S2 and a molecular weight of 747.99 g/mol. Its IUPAC name is 4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline
PubChem CID139248883
Molecular FormulaC48H37N5S2
Molecular Weight747.99 g/mol
Exact Mass747.25
IUPAC Name4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline
SMILESCCn1c(-c2ccc(-c3nccs3)s2)nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C48H37N5S2/c1-2-51-46(36-25-29-42(30-26-36)53(39-19-11-5-12-20-39)40-21-13-6-14-22-40)45(50-47(51)43-31-32-44(55-43)48-49-33-34-54-48)35-23-27-41(28-24-35)52(37-15-7-3-8-16-37)38-17-9-4-10-18-38/h3-34H,2H2,1H3
InChIKeyCZDUGYHYULJGSU-UHFFFAOYSA-N
XLogP14.03
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.99
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)ethenyl]-1-phenyl-1H-benzimidazolium iodide
CID 5719375
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 2326992
7-[7-[4-(4-Methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]thieno[2,3-b]pyrazine
CID 56973462
1H-Imidazole-5-methanamine, 1-[(3-amino[1,1'-biphenyl]-4-yl)methyl]-N-[6-(2-benzothiazolyl)[1,1'-biphenyl]-3-yl]-
CID 44157365
1-(4-Phenylthiazol-2-yl)-4-(thiophen-2-yl)-1h-imidazol-2-amine
CID 9927279
2-(4-Pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazole
CID 11509560
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 9984979
2-(4-(3-(2-(pyridin-4-yl)-1H-benzo[d]imidazol-1-yl)propyl)piperazin-1-yl)-4-p-tolylthiazole
CID 24817248
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157135
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(2-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44157138
4-(1,3-benzothiazol-2-yl)-3-(2,3-dimethylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157139
4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-ethylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44158293

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline (CID 139248883) is 4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline is CCn1c(-c2ccc(-c3nccs3)s2)nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline?
The InChIKey is CZDUGYHYULJGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37N5S2/c1-2-51-46(36-25-29-42(30-26-36)53(39-19-11-5-12-20-39)40-21-13-6-14-22-40)45(50-47(51)43-31-32-44(55-43)48-49-33-34-54-48)35-23-27-41(28-24-35)52(37-15-7-3-8-16-37)38-17-9-4-10-18-38/h3-34H,2H2,1H3.
What are the key properties of 4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline?
4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline has a molecular weight of 747.99 g/mol, XLogP of 14.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-5-[4-(N-phenylanilino)phenyl]-2-[5-(1,3-thiazol-2-yl)thiophen-2-yl]imidazol-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 139248883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).