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

C36H27ClN4S — CID 72546536

IUPAC4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESClc1ccc(-c2ccc(Cn3cncc3CNc3ccc(-c4nc5ccccc5s4)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C36H27ClN4S/c37-29-16-14-27(15-17-29)26-12-10-25(11-13-26)23-41-24-38-21-31(41)22-39-30-18-19-32(33(20-30)28-6-2-1-3-7-28)36-40-34-8-4-5-9-35(34)42-36/h1-21,24,39H,22-23H2
InChIKeyKGQYUXPLQHAPSP-UHFFFAOYSA-N
MW583.16 g/mol
LogP9.81
Rot. Bonds8

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

4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline (PubChem CID 72546536) has the molecular formula C36H27ClN4S and a molecular weight of 583.16 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
PubChem CID72546536
Molecular FormulaC36H27ClN4S
Molecular Weight583.16 g/mol
Exact Mass582.16
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESClc1ccc(-c2ccc(Cn3cncc3CNc3ccc(-c4nc5ccccc5s4)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C36H27ClN4S/c37-29-16-14-27(15-17-29)26-12-10-25(11-13-26)23-41-24-38-21-31(41)22-39-30-18-19-32(33(20-30)28-6-2-1-3-7-28)36-40-34-8-4-5-9-35(34)42-36/h1-21,24,39H,22-23H2
InChIKeyKGQYUXPLQHAPSP-UHFFFAOYSA-N
XLogP9.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.16
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline with MolForge

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Related Compounds

3-[4-[[3-[(4-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
CID 10972793
4-fluoro-N-[[3-[(2-fluoro-4-phenylphenyl)methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 72547302
5-phenyl-2-[[5-[[3-phenyl-4-(1,3-thiazol-5-yl)anilino]methyl]imidazol-1-yl]methyl]aniline
CID 44583420
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoic acid
CID 11296263
methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
CID 10368640
4-chloro-3-phenyl-N-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]aniline
CID 72544648
N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 66135636
2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole
CID 16766990
3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline
CID 110826435
5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione
CID 1026253
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
4-(1,3-benzothiazol-2-yl)-N-ethylaniline
CID 83380375

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline (CID 72546536) is 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline is Clc1ccc(-c2ccc(Cn3cncc3CNc3ccc(-c4nc5ccccc5s4)c(-c4ccccc4)c3)cc2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The InChIKey is KGQYUXPLQHAPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27ClN4S/c37-29-16-14-27(15-17-29)26-12-10-25(11-13-26)23-41-24-38-21-31(41)22-39-30-18-19-32(33(20-30)28-6-2-1-3-7-28)36-40-34-8-4-5-9-35(34)42-36/h1-21,24,39H,22-23H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline has a molecular weight of 583.16 g/mol, XLogP of 9.81, 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-(4-chlorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline is sourced from PubChem (CID 72546536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).