2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol

C36H28N4OS — CID 72544200

IUPAC2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol
SMILESOc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1
InChIInChI=1S/C36H28N4OS/c41-34-19-27(25-9-3-1-4-10-25)15-16-28(34)23-40-24-37-21-30(40)22-38-29-17-18-31(32(20-29)26-11-5-2-6-12-26)36-39-33-13-7-8-14-35(33)42-36/h1-21,24,38,41H,22-23H2
InChIKeyRXYSXOXNYGZQOE-UHFFFAOYSA-N
MW564.71 g/mol
LogP8.86
Rot. Bonds8

About 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol

2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol (PubChem CID 72544200) has the molecular formula C36H28N4OS and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol.

Molecular Properties

Compound Name2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol
PubChem CID72544200
Molecular FormulaC36H28N4OS
Molecular Weight564.71 g/mol
Exact Mass564.20
IUPAC Name2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol
SMILESOc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1
InChIInChI=1S/C36H28N4OS/c41-34-19-27(25-9-3-1-4-10-25)15-16-28(34)23-40-24-37-21-30(40)22-38-29-17-18-31(32(20-29)26-11-5-2-6-12-26)36-39-33-13-7-8-14-35(33)42-36/h1-21,24,38,41H,22-23H2
InChIKeyRXYSXOXNYGZQOE-UHFFFAOYSA-N
XLogP8.86
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol?
The IUPAC name of 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol (CID 72544200) is 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol.
What is the SMILES notation for 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol?
The canonical SMILES for 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol is Oc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1.
What is the InChIKey of 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol?
The InChIKey is RXYSXOXNYGZQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4OS/c41-34-19-27(25-9-3-1-4-10-25)15-16-28(34)23-40-24-37-21-30(40)22-38-29-17-18-31(32(20-29)26-11-5-2-6-12-26)36-39-33-13-7-8-14-35(33)42-36/h1-21,24,38,41H,22-23H2.
What are the key properties of 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol?
2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol has a molecular weight of 564.71 g/mol, XLogP of 8.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(1,3-benzothiazol-2-yl)-3-phenylanilino]methyl]imidazol-1-yl]methyl]-5-phenylphenol is sourced from PubChem (CID 72544200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).