4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline

C37H30N4S — CID 72546537

IUPAC4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESCc1cccc(-c2ccc(Cn3cncc3CNc3ccc(-c4nc5ccccc5s4)c(-c4ccccc4)c3)cc2)c1
InChIInChI=1S/C37H30N4S/c1-26-8-7-11-30(20-26)28-16-14-27(15-17-28)24-41-25-38-22-32(41)23-39-31-18-19-33(34(21-31)29-9-3-2-4-10-29)37-40-35-12-5-6-13-36(35)42-37/h2-22,25,39H,23-24H2,1H3
InChIKeyLSYCAFDLJXFOJJ-UHFFFAOYSA-N
MW562.74 g/mol
LogP9.46
Rot. Bonds8

About 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline

4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline (PubChem CID 72546537) has the molecular formula C37H30N4S and a molecular weight of 562.74 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
PubChem CID72546537
Molecular FormulaC37H30N4S
Molecular Weight562.74 g/mol
Exact Mass562.22
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESCc1cccc(-c2ccc(Cn3cncc3CNc3ccc(-c4nc5ccccc5s4)c(-c4ccccc4)c3)cc2)c1
InChIInChI=1S/C37H30N4S/c1-26-8-7-11-30(20-26)28-16-14-27(15-17-28)24-41-25-38-22-32(41)23-39-31-18-19-33(34(21-31)29-9-3-2-4-10-29)37-40-35-12-5-6-13-36(35)42-37/h2-22,25,39H,23-24H2,1H3
InChIKeyLSYCAFDLJXFOJJ-UHFFFAOYSA-N
XLogP9.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Thiazolamine, N-(5-ethyl-2,4-dimethylphenyl)-4-(3-fluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl)-
CID 46853593
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
4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093443
Ikk-IN-4
CID 25093448
1H-Imidazole-5-methanamine, 1-[(3-amino[1,1'-biphenyl]-4-yl)methyl]-N-[6-(2-benzothiazolyl)[1,1'-biphenyl]-3-yl]-
CID 44157365
N-{4-[2-(Dimethylamino)-1-(1H-imidazol-1-yl)propyl]phenyl}-1,3-benzothiazol-2-amine
CID 9842708
Benzothiazol-2-yl-[4-((1S,2S)-2-dimethylamino-1-imidazol-1-yl-propyl)-phenyl]-amine
CID 9870337
3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]-4-(1,3-thiazol-5-yl)aniline
CID 10097444
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 9984979
(4-Imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)methanamine
CID 28326230
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157135

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline (CID 72546537) is 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline is Cc1cccc(-c2ccc(Cn3cncc3CNc3ccc(-c4nc5ccccc5s4)c(-c4ccccc4)c3)cc2)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The InChIKey is LSYCAFDLJXFOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4S/c1-26-8-7-11-30(20-26)28-16-14-27(15-17-28)24-41-25-38-22-32(41)23-39-31-18-19-33(34(21-31)29-9-3-2-4-10-29)37-40-35-12-5-6-13-36(35)42-37/h2-22,25,39H,23-24H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline has a molecular weight of 562.74 g/mol, XLogP of 9.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline is sourced from PubChem (CID 72546537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).