4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline

C35H27N5S — CID 72546290

IUPAC4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
SMILESc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccccn4)cc3)ccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C35H27N5S/c1-2-8-26(9-3-1)31-20-28(17-18-30(31)35-39-33-11-4-5-12-34(33)41-35)38-22-29-21-36-24-40(29)23-25-13-15-27(16-14-25)32-10-6-7-19-37-32/h1-21,24,38H,22-23H2
InChIKeyMYLFUMOCSXPZTQ-UHFFFAOYSA-N
MW549.70 g/mol
LogP8.55
Rot. Bonds8

About 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline

4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline (PubChem CID 72546290) has the molecular formula C35H27N5S and a molecular weight of 549.70 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
PubChem CID72546290
Molecular FormulaC35H27N5S
Molecular Weight549.70 g/mol
Exact Mass549.20
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
SMILESc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccccn4)cc3)ccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C35H27N5S/c1-2-8-26(9-3-1)31-20-28(17-18-30(31)35-39-33-11-4-5-12-34(33)41-35)38-22-29-21-36-24-40(29)23-25-13-15-27(16-14-25)32-10-6-7-19-37-32/h1-21,24,38H,22-23H2
InChIKeyMYLFUMOCSXPZTQ-UHFFFAOYSA-N
XLogP8.55
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline (CID 72546290) is 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline is c1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccccn4)cc3)ccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline?
The InChIKey is MYLFUMOCSXPZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N5S/c1-2-8-26(9-3-1)31-20-28(17-18-30(31)35-39-33-11-4-5-12-34(33)41-35)38-22-29-21-36-24-40(29)23-25-13-15-27(16-14-25)32-10-6-7-19-37-32/h1-21,24,38H,22-23H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline?
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline has a molecular weight of 549.70 g/mol, XLogP of 8.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline is sourced from PubChem (CID 72546290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).