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

C34H26N4S2 — CID 72546291

IUPAC4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
SMILESc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4cccs4)cc3)ccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C34H26N4S2/c1-2-7-25(8-3-1)30-19-27(16-17-29(30)34-37-31-9-4-5-10-33(31)40-34)36-21-28-20-35-23-38(28)22-24-12-14-26(15-13-24)32-11-6-18-39-32/h1-20,23,36H,21-22H2
InChIKeyPOQRMFHGRAASNK-UHFFFAOYSA-N
MW554.74 g/mol
LogP9.22
Rot. Bonds8

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

4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline (PubChem CID 72546291) has the molecular formula C34H26N4S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
PubChem CID72546291
Molecular FormulaC34H26N4S2
Molecular Weight554.74 g/mol
Exact Mass554.16
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
SMILESc1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4cccs4)cc3)ccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C34H26N4S2/c1-2-7-25(8-3-1)30-19-27(16-17-29(30)34-37-31-9-4-5-10-33(31)40-34)36-21-28-20-35-23-38(28)22-24-12-14-26(15-13-24)32-11-6-18-39-32/h1-20,23,36H,21-22H2
InChIKeyPOQRMFHGRAASNK-UHFFFAOYSA-N
XLogP9.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-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-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline (CID 72546291) is 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-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-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline is c1ccc(-c2cc(NCc3cncn3Cc3ccc(-c4cccs4)cc3)ccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline?
The InChIKey is POQRMFHGRAASNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4S2/c1-2-7-25(8-3-1)30-19-27(16-17-29(30)34-37-31-9-4-5-10-33(31)40-34)36-21-28-20-35-23-38(28)22-24-12-14-26(15-13-24)32-11-6-18-39-32/h1-20,23,36H,21-22H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline?
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline has a molecular weight of 554.74 g/mol, XLogP of 9.22, 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-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline is sourced from PubChem (CID 72546291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).