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

C34H26N4OS — CID 72546289

IUPAC4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccco4)cc3)ccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C34H26N4OS/c1-2-7-25(8-3-1)30-19-27(16-17-29(30)34-37-31-9-4-5-11-33(31)40-34)36-21-28-20-35-23-38(28)22-24-12-14-26(15-13-24)32-10-6-18-39-32/h1-20,23,36H,21-22H2
InChIKeyOCPPEPBCNWDQJM-UHFFFAOYSA-N
MW538.68 g/mol
LogP8.75
Rot. Bonds8

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

4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline (PubChem CID 72546289) has the molecular formula C34H26N4OS and a molecular weight of 538.68 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
PubChem CID72546289
Molecular FormulaC34H26N4OS
Molecular Weight538.68 g/mol
Exact Mass538.18
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
SMILESc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccco4)cc3)ccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C34H26N4OS/c1-2-7-25(8-3-1)30-19-27(16-17-29(30)34-37-31-9-4-5-11-33(31)40-34)36-21-28-20-35-23-38(28)22-24-12-14-26(15-13-24)32-10-6-18-39-32/h1-20,23,36H,21-22H2
InChIKeyOCPPEPBCNWDQJM-UHFFFAOYSA-N
XLogP8.75
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline 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)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline (CID 72546289) is 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline is c1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4ccco4)cc3)ccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
The InChIKey is OCPPEPBCNWDQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4OS/c1-2-7-25(8-3-1)30-19-27(16-17-29(30)34-37-31-9-4-5-11-33(31)40-34)36-21-28-20-35-23-38(28)22-24-12-14-26(15-13-24)32-10-6-18-39-32/h1-20,23,36H,21-22H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline?
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline has a molecular weight of 538.68 g/mol, XLogP of 8.75, 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)-N-[[3-[[4-(furan-2-yl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline is sourced from PubChem (CID 72546289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).